1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea

C25H34N4O3 — CID 56516624

About 1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea

1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea (PubChem CID 56516624) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea
• PubChem CID: 56516624
• Molecular Formula: C25H34N4O3
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.26
• IUPAC Name: 1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea
• SMILES: COc1ccc(CN2CCCN(C(=O)CCNC(=O)N(C)Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C25H34N4O3/c1-27(19-21-7-4-3-5-8-21)25(31)26-14-13-24(30)29-16-6-15-28(17-18-29)20-22-9-11-23(32-2)12-10-22/h3-5,7-12H,6,13-20H2,1-2H3,(H,26,31)
• InChIKey: QCSZKCLHRBYLCN-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea?

The IUPAC name of 1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea (CID 56516624) is 1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea.

What is the SMILES notation for 1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea?

The canonical SMILES for 1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea is COc1ccc(CN2CCCN(C(=O)CCNC(=O)N(C)Cc3ccccc3)CC2)cc1.

What is the InChIKey of 1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea?

The InChIKey is QCSZKCLHRBYLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-27(19-21-7-4-3-5-8-21)25(31)26-14-13-24(30)29-16-6-15-28(17-18-29)20-22-9-11-23(32-2)12-10-22/h3-5,7-12H,6,13-20H2,1-2H3,(H,26,31).

What are the key properties of 1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea?

1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea has a molecular weight of 438.57 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[3-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-1-methylurea is sourced from PubChem (CID 56516624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).