2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide

C16H17ClN4O3 — CID 60582355

IUPAC2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide
SMILESCc1cc(C(=O)NC(C(N)=O)C(N)=O)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN4O3/c1-8-6-12(16(24)20-13(14(18)22)15(19)23)9(2)21(8)11-5-3-4-10(17)7-11/h3-7,13H,1-2H3,(H2,18,22)(H2,19,23)(H,20,24)
InChIKeyVKMQWAVXCHFWQV-UHFFFAOYSA-N
MW348.79 g/mol
LogP0.82
Rot. Bonds5

About 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide

2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide (PubChem CID 60582355) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide
PubChem CID60582355
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide
SMILESCc1cc(C(=O)NC(C(N)=O)C(N)=O)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN4O3/c1-8-6-12(16(24)20-13(14(18)22)15(19)23)9(2)21(8)11-5-3-4-10(17)7-11/h3-7,13H,1-2H3,(H2,18,22)(H2,19,23)(H,20,24)
InChIKeyVKMQWAVXCHFWQV-UHFFFAOYSA-N
XLogP0.82
TPSA120.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328389
5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
CID 119235006
N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 120507388
2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide
CID 56807575
N-[(2S)-1-aminopropan-2-yl]-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 120505660
1-(3-chlorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 120947653
N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 120508435
1-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 110900842
2-[(2,3-dichlorobenzoyl)amino]propanediamide
CID 25465611
N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 56799041
1-(3-chlorophenyl)-2,5-dimethyl-N-(3-methylpiperidin-4-yl)pyrrole-3-carboxamide;hydrochloride
CID 120556705
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2,5-dimethyl-1-pyridin-3-ylpyrrole-3-carboxamide
CID 95591999

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide?
The IUPAC name of 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide (CID 60582355) is 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide?
The canonical SMILES for 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide is Cc1cc(C(=O)NC(C(N)=O)C(N)=O)c(C)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide?
The InChIKey is VKMQWAVXCHFWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-8-6-12(16(24)20-13(14(18)22)15(19)23)9(2)21(8)11-5-3-4-10(17)7-11/h3-7,13H,1-2H3,(H2,18,22)(H2,19,23)(H,20,24).
What are the key properties of 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide?
2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide has a molecular weight of 348.79 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide is sourced from PubChem (CID 60582355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).