N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[4-[4-(3-phenylprop-1-en-2-yl)piperazin-1-yl]phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

C83H115N21O3 — CID 157445377

About N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[4-[4-(3-phenylprop-1-en-2-yl)piperazin-1-yl]phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine

N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[4-[4-(3-phenylprop-1-en-2-yl)piperazin-1-yl]phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (PubChem CID 157445377) has the molecular formula C83H115N21O3 and a molecular weight of 1454.98 g/mol. Its IUPAC name is N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[4-[4-(3-phenylprop-1-en-2-yl)piperazin-1-yl]phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[4-[4-(3-phenylprop-1-en-2-yl)piperazin-1-yl]phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
• PubChem CID: 157445377
• Molecular Formula: C83H115N21O3
• Molecular Weight: 1454.98 g/mol
• Exact Mass: 1453.95
• IUPAC Name: N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[4-[4-(3-phenylprop-1-en-2-yl)piperazin-1-yl]phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
• SMILES: C=C(Cc1ccccc1)N1CCN(c2ccc(-c3[nH]ncc3CN(C)CCN)cc2)CC1.C=C1COc2cc(-c3[nH]ncc3CN(C)CCN)ccc2N1C.C=C1COc2cc(-c3[nH]ncc3CN(C)CCN)ccc2N1CC(C)C.C=C1COc2ccc(-c3[nH]ncc3CN(C)CCN)cc2N1CC(C)C
• InChI: InChI=1S/C26H34N6.2C20H29N5O.C17H23N5O/c1-21(18-22-6-4-3-5-7-22)31-14-16-32(17-15-31)25-10-8-23(9-11-25)26-24(19-28-29-26)20-30(2)13-12-27;1-14(2)11-25-15(3)13-26-19-6-5-16(9-18(19)25)20-17(10-22-23-20)12-24(4)8-7-21;1-14(2)11-25-15(3)13-26-19-9-16(5-6-18(19)25)20-17(10-22-23-20)12-24(4)8-7-21;1-12-11-23-16-8-13(4-5-15(16)22(12)3)17-14(9-19-20-17)10-21(2)7-6-18/h3-11,19H,1,12-18,20,27H2,2H3,(H,28,29);2*5-6,9-10,14H,3,7-8,11-13,21H2,1-2,4H3,(H,22,23);4-5,8-9H,1,6-7,10-11,18H2,2-3H3,(H,19,20)
• InChIKey: BSDRHDDJEHBWHM-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 275.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1454.98
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[4-[4-(3-phenylprop-1-en-2-yl)piperazin-1-yl]phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?

The IUPAC name of N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[4-[4-(3-phenylprop-1-en-2-yl)piperazin-1-yl]phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine (CID 157445377) is N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[4-[4-(3-phenylprop-1-en-2-yl)piperazin-1-yl]phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine.

What is the SMILES notation for N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[4-[4-(3-phenylprop-1-en-2-yl)piperazin-1-yl]phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?

The canonical SMILES for N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[4-[4-(3-phenylprop-1-en-2-yl)piperazin-1-yl]phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is C=C(Cc1ccccc1)N1CCN(c2ccc(-c3[nH]ncc3CN(C)CCN)cc2)CC1.C=C1COc2cc(-c3[nH]ncc3CN(C)CCN)ccc2N1C.C=C1COc2cc(-c3[nH]ncc3CN(C)CCN)ccc2N1CC(C)C.C=C1COc2ccc(-c3[nH]ncc3CN(C)CCN)cc2N1CC(C)C.

What is the InChIKey of N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[4-[4-(3-phenylprop-1-en-2-yl)piperazin-1-yl]phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?

The InChIKey is BSDRHDDJEHBWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6.2C20H29N5O.C17H23N5O/c1-21(18-22-6-4-3-5-7-22)31-14-16-32(17-15-31)25-10-8-23(9-11-25)26-24(19-28-29-26)20-30(2)13-12-27;1-14(2)11-25-15(3)13-26-19-6-5-16(9-18(19)25)20-17(10-22-23-20)12-24(4)8-7-21;1-14(2)11-25-15(3)13-26-19-9-16(5-6-18(19)25)20-17(10-22-23-20)12-24(4)8-7-21;1-12-11-23-16-8-13(4-5-15(16)22(12)3)17-14(9-19-20-17)10-21(2)7-6-18/h3-11,19H,1,12-18,20,27H2,2H3,(H,28,29);2*5-6,9-10,14H,3,7-8,11-13,21H2,1-2,4H3,(H,22,23);4-5,8-9H,1,6-7,10-11,18H2,2-3H3,(H,19,20).

What are the key properties of N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[4-[4-(3-phenylprop-1-en-2-yl)piperazin-1-yl]phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine?

N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[4-[4-(3-phenylprop-1-en-2-yl)piperazin-1-yl]phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 1454.98 g/mol, XLogP of 10.83, 28 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-6-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[3-methylidene-4-(2-methylpropyl)-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-(4-methyl-3-methylidene-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N'-methyl-N'-[[5-[4-[4-(3-phenylprop-1-en-2-yl)piperazin-1-yl]phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 157445377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).