1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide

C22H25ClN4O2 — CID 55582549

IUPAC1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)C3CC(=O)N(c4cccc(Cl)c4)C3)cc2)CC1
InChIInChI=1S/C22H25ClN4O2/c1-25-9-11-26(12-10-25)19-7-5-18(6-8-19)24-22(29)16-13-21(28)27(15-16)20-4-2-3-17(23)14-20/h2-8,14,16H,9-13,15H2,1H3,(H,24,29)
InChIKeyBADZJKAOIRLHIS-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.08
Rot. Bonds4

About 1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide

1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55582549) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55582549
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)C3CC(=O)N(c4cccc(Cl)c4)C3)cc2)CC1
InChIInChI=1S/C22H25ClN4O2/c1-25-9-11-26(12-10-25)19-7-5-18(6-8-19)24-22(29)16-13-21(28)27(15-16)20-4-2-3-17(23)14-20/h2-8,14,16H,9-13,15H2,1H3,(H,24,29)
InChIKeyBADZJKAOIRLHIS-UHFFFAOYSA-N
XLogP3.08
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113187439
1-(3-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113186011
(3S)-N-(4-acetamidophenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1090585
1-(3-chlorophenyl)-5-oxo-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 46473693
N-(4-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113190069
(3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 25344191
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 41156033
1-(3-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113188155
4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9004855
1-(4-chlorophenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113187469
1-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55871843
N-(3-acetylphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586062

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 55582549) is 1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide is CN1CCN(c2ccc(NC(=O)C3CC(=O)N(c4cccc(Cl)c4)C3)cc2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BADZJKAOIRLHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-25-9-11-26(12-10-25)19-7-5-18(6-8-19)24-22(29)16-13-21(28)27(15-16)20-4-2-3-17(23)14-20/h2-8,14,16H,9-13,15H2,1H3,(H,24,29).
What are the key properties of 1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 412.92 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55582549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).