N-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide

C30H41N2O4+ — CID 91541241

IUPACN-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
SMILES[CH2+]CCCOc1ccc(CC(CN2CCCC2)NC(=O)CCCCC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H40N2O4/c1-3-4-21-36-28-15-11-24(12-16-28)22-26(23-32-19-7-8-20-32)31-30(34)10-6-5-9-29(33)25-13-17-27(35-2)18-14-25/h11-18,26H,1,3-10,19-23H2,2H3/p+1
InChIKeyFUBORDDITGQFDW-UHFFFAOYSA-O
MW493.67 g/mol
LogP5.25
Rot. Bonds16

About N-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide

N-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide (PubChem CID 91541241) has the molecular formula C30H41N2O4+ and a molecular weight of 493.67 g/mol. Its IUPAC name is N-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide.

Molecular Properties

Compound NameN-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
PubChem CID91541241
Molecular FormulaC30H41N2O4+
Molecular Weight493.67 g/mol
Exact Mass493.31
IUPAC NameN-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
SMILES[CH2+]CCCOc1ccc(CC(CN2CCCC2)NC(=O)CCCCC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H40N2O4/c1-3-4-21-36-28-15-11-24(12-16-28)22-26(23-32-19-7-8-20-32)31-30(34)10-6-5-9-29(33)25-13-17-27(35-2)18-14-25/h11-18,26H,1,3-10,19-23H2,2H3/p+1
InChIKeyFUBORDDITGQFDW-UHFFFAOYSA-O
XLogP5.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[5-(4-butoxyphenyl)-1-pyrrolidin-1-ylpentan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 130369429
N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide
CID 129295917
N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 90159878
N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 59531004
N-[(2S)-1-(4-chlorophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-hydroxyphenyl)-5-oxopentanamide
CID 70280470
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 70919237
N-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide
CID 90825401
N-[(1R,2R)-1-hydroxy-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide;2,2,2-trifluoroacetic acid
CID 169431433
N-[(1R,2R)-1-hydroxy-1-[4-(2-methoxyethyl)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methoxyphenyl)-5-oxopentanamide
CID 59530910
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide
CID 148852268
N-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 70273973
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 135225445

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?
The IUPAC name of N-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide (CID 91541241) is N-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide.
What is the SMILES notation for N-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?
The canonical SMILES for N-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide is [CH2+]CCCOc1ccc(CC(CN2CCCC2)NC(=O)CCCCC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?
The InChIKey is FUBORDDITGQFDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H40N2O4/c1-3-4-21-36-28-15-11-24(12-16-28)22-26(23-32-19-7-8-20-32)31-30(34)10-6-5-9-29(33)25-13-17-27(35-2)18-14-25/h11-18,26H,1,3-10,19-23H2,2H3/p+1.
What are the key properties of N-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide?
N-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide has a molecular weight of 493.67 g/mol, XLogP of 5.25, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide is sourced from PubChem (CID 91541241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).