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

C27H32Cl2N4O — CID 45278806

IUPACN-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide
SMILESCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIInChI=1S/C27H32Cl2N4O/c1-3-33-20(2)22(19-25(33)21-9-5-4-6-10-21)27(34)30-13-8-14-31-15-17-32(18-16-31)24-12-7-11-23(28)26(24)29/h4-7,9-12,19H,3,8,13-18H2,1-2H3,(H,30,34)
InChIKeyABKFNWSCLGGDOH-UHFFFAOYSA-N
MW499.49 g/mol
LogP5.73
Rot. Bonds8

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

N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide (PubChem CID 45278806) has the molecular formula C27H32Cl2N4O and a molecular weight of 499.49 g/mol. Its IUPAC name is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide
PubChem CID45278806
Molecular FormulaC27H32Cl2N4O
Molecular Weight499.49 g/mol
Exact Mass498.20
IUPAC NameN-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide
SMILESCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIInChI=1S/C27H32Cl2N4O/c1-3-33-20(2)22(19-25(33)21-9-5-4-6-10-21)27(34)30-13-8-14-31-15-17-32(18-16-31)24-12-7-11-23(28)26(24)29/h4-7,9-12,19H,3,8,13-18H2,1-2H3,(H,30,34)
InChIKeyABKFNWSCLGGDOH-UHFFFAOYSA-N
XLogP5.73
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 55.73
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-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide (CID 45278806) is N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide is CCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C.
What is the InChIKey of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide?
The InChIKey is ABKFNWSCLGGDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O/c1-3-33-20(2)22(19-25(33)21-9-5-4-6-10-21)27(34)30-13-8-14-31-15-17-32(18-16-31)24-12-7-11-23(28)26(24)29/h4-7,9-12,19H,3,8,13-18H2,1-2H3,(H,30,34).
What are the key properties of N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide?
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide has a molecular weight of 499.49 g/mol, XLogP of 5.73, 8 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-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 45278806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).