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

C28H35ClN4O — CID 45278725

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide
SMILESCCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c1C
InChIInChI=1S/C28H35ClN4O/c1-3-14-33-22(2)26(21-27(33)23-9-5-4-6-10-23)28(34)30-13-8-15-31-16-18-32(19-17-31)25-12-7-11-24(29)20-25/h4-7,9-12,20-21H,3,8,13-19H2,1-2H3,(H,30,34)
InChIKeyJYVCNVVSFMTWGQ-UHFFFAOYSA-N
MW479.07 g/mol
LogP5.47
Rot. Bonds9

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

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide (PubChem CID 45278725) has the molecular formula C28H35ClN4O and a molecular weight of 479.07 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide
PubChem CID45278725
Molecular FormulaC28H35ClN4O
Molecular Weight479.07 g/mol
Exact Mass478.25
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide
SMILESCCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c1C
InChIInChI=1S/C28H35ClN4O/c1-3-14-33-22(2)26(21-27(33)23-9-5-4-6-10-23)28(34)30-13-8-15-31-16-18-32(19-17-31)25-12-7-11-24(29)20-25/h4-7,9-12,20-21H,3,8,13-19H2,1-2H3,(H,30,34)
InChIKeyJYVCNVVSFMTWGQ-UHFFFAOYSA-N
XLogP5.47
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.07
LogP ≤ 55.47
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]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide (CID 45278725) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide is CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c1C.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide?
The InChIKey is JYVCNVVSFMTWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O/c1-3-14-33-22(2)26(21-27(33)23-9-5-4-6-10-23)28(34)30-13-8-15-31-16-18-32(19-17-31)25-12-7-11-24(29)20-25/h4-7,9-12,20-21H,3,8,13-19H2,1-2H3,(H,30,34).
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide has a molecular weight of 479.07 g/mol, XLogP of 5.47, 9 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]-2-methyl-5-phenyl-1-propylpyrrole-3-carboxamide is sourced from PubChem (CID 45278725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).