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

C28H36N4O — CID 45278721

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(C)c3C)CC2)c1C
InChIInChI=1S/C28H36N4O/c1-21-10-8-13-26(22(21)2)32-18-16-31(17-19-32)15-9-14-29-28(33)25-20-27(30(4)23(25)3)24-11-6-5-7-12-24/h5-8,10-13,20H,9,14-19H2,1-4H3,(H,29,33)
InChIKeyNUHJBHFWIFYLHK-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.56
Rot. Bonds7

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

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide (PubChem CID 45278721) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide
PubChem CID45278721
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(C)c3C)CC2)c1C
InChIInChI=1S/C28H36N4O/c1-21-10-8-13-26(22(21)2)32-18-16-31(17-19-32)15-9-14-29-28(33)25-20-27(30(4)23(25)3)24-11-6-5-7-12-24/h5-8,10-13,20H,9,14-19H2,1-4H3,(H,29,33)
InChIKeyNUHJBHFWIFYLHK-UHFFFAOYSA-N
XLogP4.56
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.56
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]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide (CID 45278721) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide is Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(C)c3C)CC2)c1C.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
The InChIKey is NUHJBHFWIFYLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c1-21-10-8-13-26(22(21)2)32-18-16-31(17-19-32)15-9-14-29-28(33)25-20-27(30(4)23(25)3)24-11-6-5-7-12-24/h5-8,10-13,20H,9,14-19H2,1-4H3,(H,29,33).
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide has a molecular weight of 444.62 g/mol, XLogP of 4.56, 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-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 45278721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).