3-[(4-chloro-2-pyrrol-1-ylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide

C17H21ClN4O2 — CID 71980677

IUPAC3-[(4-chloro-2-pyrrol-1-ylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)C(=O)Nc1ccc(Cl)cc1-n1cccc1
InChIInChI=1S/C17H21ClN4O2/c1-12(16(23)19-2)11-21(3)17(24)20-14-7-6-13(18)10-15(14)22-8-4-5-9-22/h4-10,12H,11H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyHYPOKAZFGSRWAW-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.98
Rot. Bonds5

About 3-[(4-chloro-2-pyrrol-1-ylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide

3-[(4-chloro-2-pyrrol-1-ylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide (PubChem CID 71980677) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 3-[(4-chloro-2-pyrrol-1-ylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(4-chloro-2-pyrrol-1-ylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
PubChem CID71980677
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name3-[(4-chloro-2-pyrrol-1-ylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)C(=O)Nc1ccc(Cl)cc1-n1cccc1
InChIInChI=1S/C17H21ClN4O2/c1-12(16(23)19-2)11-21(3)17(24)20-14-7-6-13(18)10-15(14)22-8-4-5-9-22/h4-10,12H,11H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyHYPOKAZFGSRWAW-UHFFFAOYSA-N
XLogP2.98
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-3-(pyrrol-1-ylmethyl)piperidine-1-carboxamide
CID 2805518
N-(4-chlorophenyl)-N'-[(1-methyl-1H-pyrrol-2-yl)methyl]urea
CID 3241884
N-(3,4-dichlorophenyl)-N'-[(1-methyl-1H-pyrrol-2-yl)methyl]urea
CID 3242532
2-[(3-chloro-2-pyrazol-1-ylphenyl)carbamoylamino]-N-(2-methylpropyl)acetamide
CID 49279405
2-(3-(3-chlorophenyl)-2-oxoimidazolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 49676307
2-[1-(3-Chlorophenyl)-1H-pyrrol-2-YL]-N-(propan-2-YL)acetamide
CID 53148021
3-[(3-chloro-2-pyrazol-1-ylphenyl)carbamoylamino]-N,N-dimethylpropanamide
CID 56814570
3-[[(4-chloro-1-methylpyrrol-2-yl)methyl-methylcarbamoyl]amino]-N-propan-2-ylbutanamide
CID 71971270
1-(4-Chloro-2-pyrrol-1-ylphenyl)-3-(2-hydroxy-3-methoxypropyl)urea
CID 72004805
1-(4-Chloro-2-pyrrol-1-ylphenyl)-3-(2-hydroxyethyl)urea
CID 72041014
1-(4-Chloro-2-pyrrol-1-ylphenyl)-3-(2-methylsulfonylethyl)urea
CID 72129242
5-chloro-3-pyridin-4-yl-1H-benzimidazol-2-one
CID 2815902

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-pyrrol-1-ylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[(4-chloro-2-pyrrol-1-ylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide (CID 71980677) is 3-[(4-chloro-2-pyrrol-1-ylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[(4-chloro-2-pyrrol-1-ylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[(4-chloro-2-pyrrol-1-ylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)C(=O)Nc1ccc(Cl)cc1-n1cccc1.
What is the InChIKey of 3-[(4-chloro-2-pyrrol-1-ylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide?
The InChIKey is HYPOKAZFGSRWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-12(16(23)19-2)11-21(3)17(24)20-14-7-6-13(18)10-15(14)22-8-4-5-9-22/h4-10,12H,11H2,1-3H3,(H,19,23)(H,20,24).
What are the key properties of 3-[(4-chloro-2-pyrrol-1-ylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide?
3-[(4-chloro-2-pyrrol-1-ylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide has a molecular weight of 348.83 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-pyrrol-1-ylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 71980677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).