N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide

C27H39N3O2 — CID 42870360

About N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide

N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide (PubChem CID 42870360) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
• PubChem CID: 42870360
• Molecular Formula: C27H39N3O2
• Molecular Weight: 437.63 g/mol
• Exact Mass: 437.30
• IUPAC Name: N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
• SMILES: COc1cccc(C2CN(Cc3ccc[nH]3)CC2CN(C(=O)C(C)C)C2CCCCC2)c1
• InChI: InChI=1S/C27H39N3O2/c1-20(2)27(31)30(24-11-5-4-6-12-24)17-22-16-29(18-23-10-8-14-28-23)19-26(22)21-9-7-13-25(15-21)32-3/h7-10,13-15,20,22,24,26,28H,4-6,11-12,16-19H2,1-3H3
• InChIKey: JQQLQYNKIFRHCT-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 48.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide?

The IUPAC name of N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide (CID 42870360) is N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide.

What is the SMILES notation for N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide?

The canonical SMILES for N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide is COc1cccc(C2CN(Cc3ccc[nH]3)CC2CN(C(=O)C(C)C)C2CCCCC2)c1.

What is the InChIKey of N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide?

The InChIKey is JQQLQYNKIFRHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-20(2)27(31)30(24-11-5-4-6-12-24)17-22-16-29(18-23-10-8-14-28-23)19-26(22)21-9-7-13-25(15-21)32-3/h7-10,13-15,20,22,24,26,28H,4-6,11-12,16-19H2,1-3H3.

What are the key properties of N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide?

N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide has a molecular weight of 437.63 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[[4-(3-methoxyphenyl)-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 42870360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).