1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide

C25H30N2O6 — CID 42680840

IUPAC1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)CC1c1cc(OC)ccc1OC
InChIInChI=1S/C25H30N2O6/c1-4-5-10-26-24(28)20-14-27(25(29)16-6-8-22-23(11-16)33-15-32-22)13-19(20)18-12-17(30-2)7-9-21(18)31-3/h6-9,11-12,19-20H,4-5,10,13-15H2,1-3H3,(H,26,28)
InChIKeyMXNQREVKJAGQDV-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.20
Rot. Bonds8

About 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide

1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 42680840) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID42680840
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)CC1c1cc(OC)ccc1OC
InChIInChI=1S/C25H30N2O6/c1-4-5-10-26-24(28)20-14-27(25(29)16-6-8-22-23(11-16)33-15-32-22)13-19(20)18-12-17(30-2)7-9-21(18)31-3/h6-9,11-12,19-20H,4-5,10,13-15H2,1-3H3,(H,26,28)
InChIKeyMXNQREVKJAGQDV-UHFFFAOYSA-N
XLogP3.20
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 46144728
1-(1,3-benzodioxole-5-carbonyl)-N-(cyclopropylmethyl)-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826690
(3R,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150796
1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42826776
(3S,4S)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(4-fluorobenzoyl)pyrrolidine-3-carboxamide
CID 93150775
4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42680777
(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93150626
(3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150817
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151586
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93153767
(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150770
(3R,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93152775

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide (CID 42680840) is 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide is CCCCNC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)CC1c1cc(OC)ccc1OC.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is MXNQREVKJAGQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-4-5-10-26-24(28)20-14-27(25(29)16-6-8-22-23(11-16)33-15-32-22)13-19(20)18-12-17(30-2)7-9-21(18)31-3/h6-9,11-12,19-20H,4-5,10,13-15H2,1-3H3,(H,26,28).
What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide?
1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 454.52 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42680840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).