N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide

C25H29ClN4O — CID 45279044

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(-c2ccccc2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H29ClN4O/c1-19-23(18-24(28-19)20-7-3-2-4-8-20)25(31)27-11-6-12-29-13-15-30(16-14-29)22-10-5-9-21(26)17-22/h2-5,7-10,17-18,28H,6,11-16H2,1H3,(H,27,31)
InChIKeyHMLUJXHOCKZVCO-UHFFFAOYSA-N
MW436.99 g/mol
LogP4.59
Rot. Bonds7

About N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide (PubChem CID 45279044) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
PubChem CID45279044
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(-c2ccccc2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H29ClN4O/c1-19-23(18-24(28-19)20-7-3-2-4-8-20)25(31)27-11-6-12-29-13-15-30(16-14-29)22-10-5-9-21(26)17-22/h2-5,7-10,17-18,28H,6,11-16H2,1H3,(H,27,31)
InChIKeyHMLUJXHOCKZVCO-UHFFFAOYSA-N
XLogP4.59
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide (CID 45279044) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(-c2ccccc2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide?
The InChIKey is HMLUJXHOCKZVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-19-23(18-24(28-19)20-7-3-2-4-8-20)25(31)27-11-6-12-29-13-15-30(16-14-29)22-10-5-9-21(26)17-22/h2-5,7-10,17-18,28H,6,11-16H2,1H3,(H,27,31).
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide has a molecular weight of 436.99 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 45279044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).