N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide

C22H34N4O2 — CID 166623691

About N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide

N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide (PubChem CID 166623691) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide
• PubChem CID: 166623691
• Molecular Formula: C22H34N4O2
• Molecular Weight: 386.54 g/mol
• Exact Mass: 386.27
• IUPAC Name: N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CC[C@@H](CC(=O)N2CCCN(c3ccccc3C)CC2)N1C
• InChI: InChI=1S/C22H34N4O2/c1-17-7-4-5-8-21(17)25-11-6-12-26(14-13-25)22(28)15-19-9-10-20(24(19)3)16-23-18(2)27/h4-5,7-8,19-20H,6,9-16H2,1-3H3,(H,23,27)/t19-,20+/m0/s1
• InChIKey: QMDXNDCNOKPSIR-VQTJNVASSA-N
• XLogP: 2.02
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.54
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide?

The IUPAC name of N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide (CID 166623691) is N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide.

What is the SMILES notation for N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide?

The canonical SMILES for N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide is CC(=O)NC[C@H]1CC[C@@H](CC(=O)N2CCCN(c3ccccc3C)CC2)N1C.

What is the InChIKey of N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide?

The InChIKey is QMDXNDCNOKPSIR-VQTJNVASSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-17-7-4-5-8-21(17)25-11-6-12-26(14-13-25)22(28)15-19-9-10-20(24(19)3)16-23-18(2)27/h4-5,7-8,19-20H,6,9-16H2,1-3H3,(H,23,27)/t19-,20+/m0/s1.

What are the key properties of N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide?

N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 386.54 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,5S)-1-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 166623691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).