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

C26H31ClN4O — CID 45278720

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1C
InChIInChI=1S/C26H31ClN4O/c1-20-24(19-25(29(20)2)21-8-4-3-5-9-21)26(32)28-12-7-13-30-14-16-31(17-15-30)23-11-6-10-22(27)18-23/h3-6,8-11,18-19H,7,12-17H2,1-2H3,(H,28,32)
InChIKeyUOMWETDZWZPAFN-UHFFFAOYSA-N
MW451.01 g/mol
LogP4.60
Rot. Bonds7

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

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide (PubChem CID 45278720) has the molecular formula C26H31ClN4O and a molecular weight of 451.01 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide
PubChem CID45278720
Molecular FormulaC26H31ClN4O
Molecular Weight451.01 g/mol
Exact Mass450.22
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1C
InChIInChI=1S/C26H31ClN4O/c1-20-24(19-25(29(20)2)21-8-4-3-5-9-21)26(32)28-12-7-13-30-14-16-31(17-15-30)23-11-6-10-22(27)18-23/h3-6,8-11,18-19H,7,12-17H2,1-2H3,(H,28,32)
InChIKeyUOMWETDZWZPAFN-UHFFFAOYSA-N
XLogP4.60
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.01
LogP ≤ 54.60
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]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide (CID 45278720) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide is Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1C.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
The InChIKey is UOMWETDZWZPAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O/c1-20-24(19-25(29(20)2)21-8-4-3-5-9-21)26(32)28-12-7-13-30-14-16-31(17-15-30)23-11-6-10-22(27)18-23/h3-6,8-11,18-19H,7,12-17H2,1-2H3,(H,28,32).
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide has a molecular weight of 451.01 g/mol, XLogP of 4.60, 7 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]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 45278720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).