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

C17H20N4O3 — CID 56807575

IUPAC2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide
SMILESCc1cc(C(=O)NC(C(N)=O)C(N)=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C17H20N4O3/c1-10-8-13(17(24)20-14(15(18)22)16(19)23)11(2)21(10)9-12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H2,18,22)(H2,19,23)(H,20,24)
InChIKeyJOSWOAVEFPSAPD-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.22
Rot. Bonds6

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

2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide (PubChem CID 56807575) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide.

Molecular Properties

Compound Name2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide
PubChem CID56807575
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide
SMILESCc1cc(C(=O)NC(C(N)=O)C(N)=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C17H20N4O3/c1-10-8-13(17(24)20-14(15(18)22)16(19)23)11(2)21(10)9-12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H2,18,22)(H2,19,23)(H,20,24)
InChIKeyJOSWOAVEFPSAPD-UHFFFAOYSA-N
XLogP0.22
TPSA120.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
1-benzyl-N-[4-(carbamoylamino)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55528829
N-(2-aminoethyl)-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 119383546
N-(1-amino-2,3-dimethylbutan-2-yl)-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 119607026
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
N-(2-amino-2-ethylbutyl)-1-benzyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119641511
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 55501486
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 16565678
1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 136578278
N-(1-amino-2-cyclopropylpropan-2-yl)-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 119573875
1-benzyl-2,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxamide
CID 75511767
2-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]propanediamide
CID 60582355

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide?
The IUPAC name of 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide (CID 56807575) is 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide.
What is the SMILES notation for 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide?
The canonical SMILES for 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide is Cc1cc(C(=O)NC(C(N)=O)C(N)=O)c(C)n1Cc1ccccc1.
What is the InChIKey of 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide?
The InChIKey is JOSWOAVEFPSAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-10-8-13(17(24)20-14(15(18)22)16(19)23)11(2)21(10)9-12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H2,18,22)(H2,19,23)(H,20,24).
What are the key properties of 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide?
2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide has a molecular weight of 328.37 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide is sourced from PubChem (CID 56807575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).