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

C29H38N4O — CID 45279212

IUPACN-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)c3cc(-c4ccccc4)n(C)c3C)CC2)c1C
InChIInChI=1S/C29H38N4O/c1-22-11-10-14-27(23(22)2)33-19-17-32(18-20-33)16-9-8-15-30-29(34)26-21-28(31(4)24(26)3)25-12-6-5-7-13-25/h5-7,10-14,21H,8-9,15-20H2,1-4H3,(H,30,34)
InChIKeyDUUOOYKRZBNLGD-UHFFFAOYSA-N
MW458.65 g/mol
LogP4.95
Rot. Bonds8

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

N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide (PubChem CID 45279212) has the molecular formula C29H38N4O and a molecular weight of 458.65 g/mol. Its IUPAC name is N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide
PubChem CID45279212
Molecular FormulaC29H38N4O
Molecular Weight458.65 g/mol
Exact Mass458.30
IUPAC NameN-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)c3cc(-c4ccccc4)n(C)c3C)CC2)c1C
InChIInChI=1S/C29H38N4O/c1-22-11-10-14-27(23(22)2)33-19-17-32(18-20-33)16-9-8-15-30-29(34)26-21-28(31(4)24(26)3)25-12-6-5-7-13-25/h5-7,10-14,21H,8-9,15-20H2,1-4H3,(H,30,34)
InChIKeyDUUOOYKRZBNLGD-UHFFFAOYSA-N
XLogP4.95
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 54.95
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-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide (CID 45279212) is N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide is Cc1cccc(N2CCN(CCCCNC(=O)c3cc(-c4ccccc4)n(C)c3C)CC2)c1C.
What is the InChIKey of N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
The InChIKey is DUUOOYKRZBNLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O/c1-22-11-10-14-27(23(22)2)33-19-17-32(18-20-33)16-9-8-15-30-29(34)26-21-28(31(4)24(26)3)25-12-6-5-7-13-25/h5-7,10-14,21H,8-9,15-20H2,1-4H3,(H,30,34).
What are the key properties of N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide has a molecular weight of 458.65 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 45279212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).