4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide

C17H21ClN4O — CID 18127990

IUPAC4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C17H21ClN4O/c1-12-9-14(22-7-5-21(2)6-8-22)3-4-15(12)20-17(23)16-10-13(18)11-19-16/h3-4,9-11,19H,5-8H2,1-2H3,(H,20,23)
InChIKeyBFXVQQARKHXIFS-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.98
Rot. Bonds3

About 4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide

4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 18127990) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID18127990
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C17H21ClN4O/c1-12-9-14(22-7-5-21(2)6-8-22)3-4-15(12)20-17(23)16-10-13(18)11-19-16/h3-4,9-11,19H,5-8H2,1-2H3,(H,20,23)
InChIKeyBFXVQQARKHXIFS-UHFFFAOYSA-N
XLogP2.98
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 36559242
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18158969
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 17393416
2-(4-chlorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 17484787
4-bromo-N-(2-methyl-4-morpholin-4-ylphenyl)-1H-pyrrole-2-carboxamide
CID 55620636
2-methyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]furan-3-carboxamide
CID 18127981
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide
CID 18189625
4,5-dibromo-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 36558379
[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 169357403
4,5-dichloro-1-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)pyrrole-2-carboxamide
CID 154773651
3-hydroxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide
CID 110890870
3,4-diethoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 36559277

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide (CID 18127990) is 4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide is Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of 4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is BFXVQQARKHXIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-12-9-14(22-7-5-21(2)6-8-22)3-4-15(12)20-17(23)16-10-13(18)11-19-16/h3-4,9-11,19H,5-8H2,1-2H3,(H,20,23).
What are the key properties of 4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide?
4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 332.84 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 18127990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).