3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea

C24H32N6O2 — CID 68560451

IUPAC3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2N(C)CCN(C)C)c1
InChIInChI=1S/C24H32N6O2/c1-28(2)11-12-29(3)23-14-19(20-15-25-26-16-20)9-10-22(23)27-24(31)30(4)17-18-7-6-8-21(13-18)32-5/h6-10,13-16H,11-12,17H2,1-5H3,(H,25,26)(H,27,31)
InChIKeyBAHXPIWYZSSLOJ-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.75
Rot. Bonds9

About 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea

3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea (PubChem CID 68560451) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
PubChem CID68560451
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2N(C)CCN(C)C)c1
InChIInChI=1S/C24H32N6O2/c1-28(2)11-12-29(3)23-14-19(20-15-25-26-16-20)9-10-22(23)27-24(31)30(4)17-18-7-6-8-21(13-18)32-5/h6-10,13-16H,11-12,17H2,1-5H3,(H,25,26)(H,27,31)
InChIKeyBAHXPIWYZSSLOJ-UHFFFAOYSA-N
XLogP3.75
TPSA76.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea (CID 68560451) is 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea is COc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2N(C)CCN(C)C)c1.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea?
The InChIKey is BAHXPIWYZSSLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-28(2)11-12-29(3)23-14-19(20-15-25-26-16-20)9-10-22(23)27-24(31)30(4)17-18-7-6-8-21(13-18)32-5/h6-10,13-16H,11-12,17H2,1-5H3,(H,25,26)(H,27,31).
What are the key properties of 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea?
3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea has a molecular weight of 436.56 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 68560451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).