1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride

C29H40ClN5O2 — CID 67746391

About 1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride

1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride (PubChem CID 67746391) has the molecular formula C29H40ClN5O2 and a molecular weight of 526.13 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride
• PubChem CID: 67746391
• Molecular Formula: C29H40ClN5O2
• Molecular Weight: 526.13 g/mol
• Exact Mass: 525.29
• IUPAC Name: 1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride
• SMILES: CCCN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(C2CCC(C)(C)CCN2C)c2ccccc21.Cl
• InChI: InChI=1S/C29H39N5O2.ClH/c1-6-17-34-23-13-8-7-12-22(23)25(24-14-15-29(3,4)16-18-33(24)5)31-26(27(34)35)32-28(36)30-21-11-9-10-20(2)19-21;/h7-13,19,24,26H,6,14-18H2,1-5H3,(H2,30,32,36);1H
• InChIKey: KQWZEZLWRDKMEA-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.13
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride?

The IUPAC name of 1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride (CID 67746391) is 1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride.

What is the SMILES notation for 1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride?

The canonical SMILES for 1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride is CCCN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(C2CCC(C)(C)CCN2C)c2ccccc21.Cl.

What is the InChIKey of 1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride?

The InChIKey is KQWZEZLWRDKMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2.ClH/c1-6-17-34-23-13-8-7-12-22(23)25(24-14-15-29(3,4)16-18-33(24)5)31-26(27(34)35)32-28(36)30-21-11-9-10-20(2)19-21;/h7-13,19,24,26H,6,14-18H2,1-5H3,(H2,30,32,36);1H.

What are the key properties of 1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride?

1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride has a molecular weight of 526.13 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride is sourced from PubChem (CID 67746391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).