N-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide

C21H19N3O4 — CID 97067675

IUPACN-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H](C(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1)n1cccc1
InChIInChI=1S/C21H19N3O4/c1-14(24-9-2-3-10-24)20(25)22-16-5-4-6-17(12-16)23-21(26)15-7-8-18-19(11-15)28-13-27-18/h2-12,14H,13H2,1H3,(H,22,25)(H,23,26)/t14-/m1/s1
InChIKeyQKCIZXZBHLEGRT-CQSZACIVSA-N
MW377.40 g/mol
LogP3.67
Rot. Bonds5

About N-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 97067675) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID97067675
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC NameN-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H](C(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1)n1cccc1
InChIInChI=1S/C21H19N3O4/c1-14(24-9-2-3-10-24)20(25)22-16-5-4-6-17(12-16)23-21(26)15-7-8-18-19(11-15)28-13-27-18/h2-12,14H,13H2,1H3,(H,22,25)(H,23,26)/t14-/m1/s1
InChIKeyQKCIZXZBHLEGRT-CQSZACIVSA-N
XLogP3.67
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide 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-[3-[[(2S)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 97067674
N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 969062
N-(1,3-benzodioxol-5-yl)-3-(2-methylpropanoylamino)benzamide
CID 649011
N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 647324
N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide
CID 970946
N-[3-[(2-hydroxy-4-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 38496033
N-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-2-ethylpyrazole-3-carboxamide
CID 4776537
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-[3-(3-chlorophenyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 141145423
N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 34979188
N-naphthalen-2-yl-1,3-benzodioxole-5-carboxamide
CID 959403
N-[3-[[(1R)-3,3-difluorocyclopentanecarbonyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 100638811

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide (CID 97067675) is N-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide is C[C@H](C(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1)n1cccc1.
What is the InChIKey of N-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QKCIZXZBHLEGRT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-14(24-9-2-3-10-24)20(25)22-16-5-4-6-17(12-16)23-21(26)15-7-8-18-19(11-15)28-13-27-18/h2-12,14H,13H2,1H3,(H,22,25)(H,23,26)/t14-/m1/s1.
What are the key properties of N-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R)-2-pyrrol-1-ylpropanoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 97067675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).