N-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide

C25H27N3O4 — CID 46864581

IUPACN-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)OCO2)C(CCNC(=O)c1cccn1C)Cc1ccccc1
InChIInChI=1S/C25H27N3O4/c1-27-14-6-9-21(27)24(29)26-13-12-20(15-18-7-4-3-5-8-18)28(2)25(30)19-10-11-22-23(16-19)32-17-31-22/h3-11,14,16,20H,12-13,15,17H2,1-2H3,(H,26,29)
InChIKeyQCCPSIXWOCMPNN-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.26
Rot. Bonds8

About N-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide

N-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide (PubChem CID 46864581) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
PubChem CID46864581
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC NameN-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)OCO2)C(CCNC(=O)c1cccn1C)Cc1ccccc1
InChIInChI=1S/C25H27N3O4/c1-27-14-6-9-21(27)24(29)26-13-12-20(15-18-7-4-3-5-8-18)28(2)25(30)19-10-11-22-23(16-19)32-17-31-22/h3-11,14,16,20H,12-13,15,17H2,1-2H3,(H,26,29)
InChIKeyQCCPSIXWOCMPNN-UHFFFAOYSA-N
XLogP3.26
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylindole-2-carboxamide
CID 59475148
N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
CID 67246740
N,2-dimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-6-propan-2-ylpyridine-4-carboxamide
CID 67261886
2-ethoxy-N,6-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-4-carboxamide
CID 67246696
N,2,5-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-3-carboxamide
CID 67260802
N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1,8-naphthyridine-4-carboxamide
CID 53250073
N,1-dimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]indazole-4-carboxamide
CID 67262265
N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide
CID 67247486
N,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide
CID 67262252
6-methoxy-N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide
CID 67247731
N,1-dimethyl-N-[1-phenyl-4-(pyridine-2-carbonylamino)butan-2-yl]indole-5-carboxamide
CID 46864663
N-[3-[[3-(3,5-dimethylpyrazol-1-yl)-2-ethenylbut-2-enoyl]-methylamino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide
CID 123541926

Frequently Asked Questions

What is the IUPAC name of N-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide (CID 46864581) is N-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide is CN(C(=O)c1ccc2c(c1)OCO2)C(CCNC(=O)c1cccn1C)Cc1ccccc1.
What is the InChIKey of N-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is QCCPSIXWOCMPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-27-14-6-9-21(27)24(29)26-13-12-20(15-18-7-4-3-5-8-18)28(2)25(30)19-10-11-22-23(16-19)32-17-31-22/h3-11,14,16,20H,12-13,15,17H2,1-2H3,(H,26,29).
What are the key properties of N-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide?
N-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1,3-benzodioxole-5-carbonyl(methyl)amino]-4-phenylbutyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 46864581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).