N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide

C30H40N2O4 — CID 42870372

IUPACN-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide
SMILESCOc1cccc(C2CN(Cc3ccc4c(c3)OCO4)CC2CN(C(=O)C(C)C)C2CCCCC2)c1
InChIInChI=1S/C30H40N2O4/c1-21(2)30(33)32(25-9-5-4-6-10-25)18-24-17-31(16-22-12-13-28-29(14-22)36-20-35-28)19-27(24)23-8-7-11-26(15-23)34-3/h7-8,11-15,21,24-25,27H,4-6,9-10,16-20H2,1-3H3
InChIKeyFLGFAHIMNWKZLC-UHFFFAOYSA-N
MW492.66 g/mol
LogP5.46
Rot. Bonds8

About N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide

N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide (PubChem CID 42870372) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide
PubChem CID42870372
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC NameN-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide
SMILESCOc1cccc(C2CN(Cc3ccc4c(c3)OCO4)CC2CN(C(=O)C(C)C)C2CCCCC2)c1
InChIInChI=1S/C30H40N2O4/c1-21(2)30(33)32(25-9-5-4-6-10-25)18-24-17-31(16-22-12-13-28-29(14-22)36-20-35-28)19-27(24)23-8-7-11-26(15-23)34-3/h7-8,11-15,21,24-25,27H,4-6,9-10,16-20H2,1-3H3
InChIKeyFLGFAHIMNWKZLC-UHFFFAOYSA-N
XLogP5.46
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide (CID 42870372) is N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide is COc1cccc(C2CN(Cc3ccc4c(c3)OCO4)CC2CN(C(=O)C(C)C)C2CCCCC2)c1.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide?
The InChIKey is FLGFAHIMNWKZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-21(2)30(33)32(25-9-5-4-6-10-25)18-24-17-31(16-22-12-13-28-29(14-22)36-20-35-28)19-27(24)23-8-7-11-26(15-23)34-3/h7-8,11-15,21,24-25,27H,4-6,9-10,16-20H2,1-3H3.
What are the key properties of N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide?
N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide has a molecular weight of 492.66 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N-cyclohexyl-2-methylpropanamide is sourced from PubChem (CID 42870372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).