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

C26H30Cl2N4O — CID 45278805

IUPACN-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
InChIInChI=1S/C26H30Cl2N4O/c1-19-21(18-24(30(19)2)20-8-4-3-5-9-20)26(33)29-12-7-13-31-14-16-32(17-15-31)23-11-6-10-22(27)25(23)28/h3-6,8-11,18H,7,12-17H2,1-2H3,(H,29,33)
InChIKeyYIHQDWZWZRGAIH-UHFFFAOYSA-N
MW485.46 g/mol
LogP5.25
Rot. Bonds7

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

N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide (PubChem CID 45278805) has the molecular formula C26H30Cl2N4O and a molecular weight of 485.46 g/mol. Its IUPAC name is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide
PubChem CID45278805
Molecular FormulaC26H30Cl2N4O
Molecular Weight485.46 g/mol
Exact Mass484.18
IUPAC NameN-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
InChIInChI=1S/C26H30Cl2N4O/c1-19-21(18-24(30(19)2)20-8-4-3-5-9-20)26(33)29-12-7-13-31-14-16-32(17-15-31)23-11-6-10-22(27)25(23)28/h3-6,8-11,18H,7,12-17H2,1-2H3,(H,29,33)
InChIKeyYIHQDWZWZRGAIH-UHFFFAOYSA-N
XLogP5.25
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 55.25
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-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide (CID 45278805) is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide is Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C.
What is the InChIKey of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
The InChIKey is YIHQDWZWZRGAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O/c1-19-21(18-24(30(19)2)20-8-4-3-5-9-20)26(33)29-12-7-13-31-14-16-32(17-15-31)23-11-6-10-22(27)25(23)28/h3-6,8-11,18H,7,12-17H2,1-2H3,(H,29,33).
What are the key properties of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide has a molecular weight of 485.46 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 45278805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).