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

C29H38N4O — CID 45278723

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide
SMILESCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIInChI=1S/C29H38N4O/c1-5-33-24(4)26(21-28(33)25-12-7-6-8-13-25)29(34)30-15-10-16-31-17-19-32(20-18-31)27-14-9-11-22(2)23(27)3/h6-9,11-14,21H,5,10,15-20H2,1-4H3,(H,30,34)
InChIKeyCVCPNOHIUOTCKW-UHFFFAOYSA-N
MW458.65 g/mol
LogP5.04
Rot. Bonds8

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

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide (PubChem CID 45278723) has the molecular formula C29H38N4O and a molecular weight of 458.65 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide
PubChem CID45278723
Molecular FormulaC29H38N4O
Molecular Weight458.65 g/mol
Exact Mass458.30
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide
SMILESCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIInChI=1S/C29H38N4O/c1-5-33-24(4)26(21-28(33)25-12-7-6-8-13-25)29(34)30-15-10-16-31-17-19-32(20-18-31)27-14-9-11-22(2)23(27)3/h6-9,11-14,21H,5,10,15-20H2,1-4H3,(H,30,34)
InChIKeyCVCPNOHIUOTCKW-UHFFFAOYSA-N
XLogP5.04
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.04
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-dimethylphenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide (CID 45278723) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide is CCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide?
The InChIKey is CVCPNOHIUOTCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O/c1-5-33-24(4)26(21-28(33)25-12-7-6-8-13-25)29(34)30-15-10-16-31-17-19-32(20-18-31)27-14-9-11-22(2)23(27)3/h6-9,11-14,21H,5,10,15-20H2,1-4H3,(H,30,34).
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide has a molecular weight of 458.65 g/mol, XLogP of 5.04, 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-dimethylphenyl)piperazin-1-yl]propyl]-1-ethyl-2-methyl-5-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 45278723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).