5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethylpyrrole-3-carboxamide;hydrochloride

C28H36Cl2N4O — CID 45279663

IUPAC5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethylpyrrole-3-carboxamide;hydrochloride
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccc(Cl)cc4)n(C)c3C)CC2)c1C.Cl
InChIInChI=1S/C28H35ClN4O.ClH/c1-20-7-5-8-26(21(20)2)33-17-15-32(16-18-33)14-6-13-30-28(34)25-19-27(31(4)22(25)3)23-9-11-24(29)12-10-23;/h5,7-12,19H,6,13-18H2,1-4H3,(H,30,34);1H
InChIKeyBDSUDJVPVKTNFN-UHFFFAOYSA-N
MW515.53 g/mol
LogP5.63
Rot. Bonds7

About 5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethylpyrrole-3-carboxamide;hydrochloride

5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethylpyrrole-3-carboxamide;hydrochloride (PubChem CID 45279663) has the molecular formula C28H36Cl2N4O and a molecular weight of 515.53 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethylpyrrole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethylpyrrole-3-carboxamide;hydrochloride
PubChem CID45279663
Molecular FormulaC28H36Cl2N4O
Molecular Weight515.53 g/mol
Exact Mass514.23
IUPAC Name5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethylpyrrole-3-carboxamide;hydrochloride
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccc(Cl)cc4)n(C)c3C)CC2)c1C.Cl
InChIInChI=1S/C28H35ClN4O.ClH/c1-20-7-5-8-26(21(20)2)33-17-15-32(16-18-33)14-6-13-30-28(34)25-19-27(31(4)22(25)3)23-9-11-24(29)12-10-23;/h5,7-12,19H,6,13-18H2,1-4H3,(H,30,34);1H
InChIKeyBDSUDJVPVKTNFN-UHFFFAOYSA-N
XLogP5.63
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 55.63
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 5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethylpyrrole-3-carboxamide;hydrochloride?
The IUPAC name of 5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethylpyrrole-3-carboxamide;hydrochloride (CID 45279663) is 5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethylpyrrole-3-carboxamide;hydrochloride.
What is the SMILES notation for 5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethylpyrrole-3-carboxamide;hydrochloride?
The canonical SMILES for 5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethylpyrrole-3-carboxamide;hydrochloride is Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccc(Cl)cc4)n(C)c3C)CC2)c1C.Cl.
What is the InChIKey of 5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethylpyrrole-3-carboxamide;hydrochloride?
The InChIKey is BDSUDJVPVKTNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O.ClH/c1-20-7-5-8-26(21(20)2)33-17-15-32(16-18-33)14-6-13-30-28(34)25-19-27(31(4)22(25)3)23-9-11-24(29)12-10-23;/h5,7-12,19H,6,13-18H2,1-4H3,(H,30,34);1H.
What are the key properties of 5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethylpyrrole-3-carboxamide;hydrochloride?
5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethylpyrrole-3-carboxamide;hydrochloride has a molecular weight of 515.53 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-dimethylpyrrole-3-carboxamide;hydrochloride is sourced from PubChem (CID 45279663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).