1-(3-methylphenyl)-3-[(3R)-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea

C25H32N6O2 — CID 10003805

IUPAC1-(3-methylphenyl)-3-[(3R)-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(N2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C25H32N6O2/c1-4-12-31-21-11-6-5-10-20(21)23(30-15-13-29(3)14-16-30)27-22(24(31)32)28-25(33)26-19-9-7-8-18(2)17-19/h5-11,17,22H,4,12-16H2,1-3H3,(H2,26,28,33)/t22-/m0/s1
InChIKeyHIDXDIXMVZDVNO-QFIPXVFZSA-N
MW448.57 g/mol
LogP2.89
Rot. Bonds4

About 1-(3-methylphenyl)-3-[(3R)-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea

1-(3-methylphenyl)-3-[(3R)-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 10003805) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(3R)-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(3R)-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID10003805
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name1-(3-methylphenyl)-3-[(3R)-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(N2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C25H32N6O2/c1-4-12-31-21-11-6-5-10-20(21)23(30-15-13-29(3)14-16-30)27-22(24(31)32)28-25(33)26-19-9-7-8-18(2)17-19/h5-11,17,22H,4,12-16H2,1-3H3,(H2,26,28,33)/t22-/m0/s1
InChIKeyHIDXDIXMVZDVNO-QFIPXVFZSA-N
XLogP2.89
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(3R)-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[(3R)-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea (CID 10003805) is 1-(3-methylphenyl)-3-[(3R)-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(3R)-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(3R)-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea is CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(N2CCN(C)CC2)c2ccccc21.
What is the InChIKey of 1-(3-methylphenyl)-3-[(3R)-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is HIDXDIXMVZDVNO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-4-12-31-21-11-6-5-10-20(21)23(30-15-13-29(3)14-16-30)27-22(24(31)32)28-25(33)26-19-9-7-8-18(2)17-19/h5-11,17,22H,4,12-16H2,1-3H3,(H2,26,28,33)/t22-/m0/s1.
What are the key properties of 1-(3-methylphenyl)-3-[(3R)-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea?
1-(3-methylphenyl)-3-[(3R)-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 448.57 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(3R)-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 10003805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).