1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide

C24H28N2O5 — CID 42826776

IUPAC1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)CC1c1cccc(OC)c1
InChIInChI=1S/C24H28N2O5/c1-3-4-10-25-23(27)20-14-26(13-19(20)16-6-5-7-18(11-16)29-2)24(28)17-8-9-21-22(12-17)31-15-30-21/h5-9,11-12,19-20H,3-4,10,13-15H2,1-2H3,(H,25,27)
InChIKeyXJWNDRPKECIXHD-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.20
Rot. Bonds7

About 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide

1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 42826776) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID42826776
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)CC1c1cccc(OC)c1
InChIInChI=1S/C24H28N2O5/c1-3-4-10-25-23(27)20-14-26(13-19(20)16-6-5-7-18(11-16)29-2)24(28)17-8-9-21-22(12-17)31-15-30-21/h5-9,11-12,19-20H,3-4,10,13-15H2,1-2H3,(H,25,27)
InChIKeyXJWNDRPKECIXHD-UHFFFAOYSA-N
XLogP3.20
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680840
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151586
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42681744
1-(1,3-benzodioxole-5-carbonyl)-N-(3-methoxypropyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680356
1-(1,3-benzodioxole-5-carbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 46144728
1-(3-methoxybenzoyl)-N-(2-methoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42826709
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825854
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxybenzoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 98421621
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93152775
1-(1,3-benzodioxole-5-carbonyl)-N-(cyclopropylmethyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826690
(3S,4R)-N-(cyclopropylmethyl)-4-(3-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93154365
N-benzyl-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680858

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide (CID 42826776) is 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide is CCCCNC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)CC1c1cccc(OC)c1.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is XJWNDRPKECIXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-3-4-10-25-23(27)20-14-26(13-19(20)16-6-5-7-18(11-16)29-2)24(28)17-8-9-21-22(12-17)31-15-30-21/h5-9,11-12,19-20H,3-4,10,13-15H2,1-2H3,(H,25,27).
What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide?
1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42826776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).