2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide

C27H40N4O2 — CID 19930399

About 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide

2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide (PubChem CID 19930399) has the molecular formula C27H40N4O2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide
• PubChem CID: 19930399
• Molecular Formula: C27H40N4O2
• Molecular Weight: 452.64 g/mol
• Exact Mass: 452.32
• IUPAC Name: 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide
• SMILES: CCCN1C(=O)C(NC(=O)CC2CCCCC2)N=C(N(C)C2CCCCC2)c2ccccc21
• InChI: InChI=1S/C27H40N4O2/c1-3-18-31-23-17-11-10-16-22(23)26(30(2)21-14-8-5-9-15-21)29-25(27(31)33)28-24(32)19-20-12-6-4-7-13-20/h10-11,16-17,20-21,25H,3-9,12-15,18-19H2,1-2H3,(H,28,32)
• InChIKey: PRPHWZAHLFOPGG-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.64
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide?

The IUPAC name of 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide (CID 19930399) is 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide.

What is the SMILES notation for 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide?

The canonical SMILES for 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide is CCCN1C(=O)C(NC(=O)CC2CCCCC2)N=C(N(C)C2CCCCC2)c2ccccc21.

What is the InChIKey of 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide?

The InChIKey is PRPHWZAHLFOPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O2/c1-3-18-31-23-17-11-10-16-22(23)26(30(2)21-14-8-5-9-15-21)29-25(27(31)33)28-24(32)19-20-12-6-4-7-13-20/h10-11,16-17,20-21,25H,3-9,12-15,18-19H2,1-2H3,(H,28,32).

What are the key properties of 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide?

2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide has a molecular weight of 452.64 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-[5-[cyclohexyl(methyl)amino]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 19930399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).