N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide

C27H33ClN4O — CID 45278722

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide
SMILESCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c1C
InChIInChI=1S/C27H33ClN4O/c1-3-32-21(2)25(20-26(32)22-9-5-4-6-10-22)27(33)29-13-8-14-30-15-17-31(18-16-30)24-12-7-11-23(28)19-24/h4-7,9-12,19-20H,3,8,13-18H2,1-2H3,(H,29,33)
InChIKeyIGUHNGAQSVMCOM-UHFFFAOYSA-N
MW465.04 g/mol
LogP5.08
Rot. Bonds8

About N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide (PubChem CID 45278722) has the molecular formula C27H33ClN4O and a molecular weight of 465.04 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide
PubChem CID45278722
Molecular FormulaC27H33ClN4O
Molecular Weight465.04 g/mol
Exact Mass464.23
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide
SMILESCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c1C
InChIInChI=1S/C27H33ClN4O/c1-3-32-21(2)25(20-26(32)22-9-5-4-6-10-22)27(33)29-13-8-14-30-15-17-31(18-16-30)24-12-7-11-23(28)19-24/h4-7,9-12,19-20H,3,8,13-18H2,1-2H3,(H,29,33)
InChIKeyIGUHNGAQSVMCOM-UHFFFAOYSA-N
XLogP5.08
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.04
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide (CID 45278722) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide is CCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c1C.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide?
The InChIKey is IGUHNGAQSVMCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O/c1-3-32-21(2)25(20-26(32)22-9-5-4-6-10-22)27(33)29-13-8-14-30-15-17-31(18-16-30)24-12-7-11-23(28)19-24/h4-7,9-12,19-20H,3,8,13-18H2,1-2H3,(H,29,33).
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide has a molecular weight of 465.04 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 45278722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).