4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzo[f]isoquinoline-2-carboxamide

C25H24ClN3O — CID 102022720

IUPAC4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzo[f]isoquinoline-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc2c(ccc3ccccc32)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C25H24ClN3O/c1-29(2)15-5-14-27-25(30)23-16-22-20-7-4-3-6-17(20)10-13-21(22)24(28-23)18-8-11-19(26)12-9-18/h3-4,6-13,16H,5,14-15H2,1-2H3,(H,27,30)
InChIKeyAIPLFAAPHJQBJU-UHFFFAOYSA-N
MW417.94 g/mol
LogP5.39
Rot. Bonds6

About 4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzo[f]isoquinoline-2-carboxamide

4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzo[f]isoquinoline-2-carboxamide (PubChem CID 102022720) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzo[f]isoquinoline-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzo[f]isoquinoline-2-carboxamide
PubChem CID102022720
Molecular FormulaC25H24ClN3O
Molecular Weight417.94 g/mol
Exact Mass417.16
IUPAC Name4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzo[f]isoquinoline-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc2c(ccc3ccccc32)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C25H24ClN3O/c1-29(2)15-5-14-27-25(30)23-16-22-20-7-4-3-6-17(20)10-13-21(22)24(28-23)18-8-11-19(26)12-9-18/h3-4,6-13,16H,5,14-15H2,1-2H3,(H,27,30)
InChIKeyAIPLFAAPHJQBJU-UHFFFAOYSA-N
XLogP5.39
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide;hydrochloride
CID 153312546
N-[3-(diethylamino)propyl]-4-methylbenzo[f]isoquinoline-2-carboxamide
CID 15431591
1-(3,4-dichlorophenyl)-N-[3-(dimethylamino)propyl]-8-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 166625635
N-[2-(dimethylamino)ethyl]-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide;hydrochloride
CID 166760645
1-(4-chlorophenyl)-N-ethyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172750422
N-[3-(dimethylamino)propyl]-4-(methylamino)quinoline-2-carboxamide
CID 63375251
6-N-(2-chlorophenyl)-2-N-[3-(dimethylamino)propyl]pyridine-2,6-dicarboxamide
CID 109096585
N-[3-(dimethylamino)propyl]-4-(2,6-diphenyl-4-pyridinyl)benzamide
CID 15410383
6-chloro-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 162676927
methyl 1-(4-chlorophenyl)isoquinoline-3-carboxylate
CID 131843858
N-[2-(dimethylamino)ethyl]-1-hydrazinylisoquinoline-3-carboxamide
CID 62249892
3-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-4-oxoquinazoline-2-carboxamide
CID 165388811

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzo[f]isoquinoline-2-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzo[f]isoquinoline-2-carboxamide (CID 102022720) is 4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzo[f]isoquinoline-2-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzo[f]isoquinoline-2-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzo[f]isoquinoline-2-carboxamide is CN(C)CCCNC(=O)c1cc2c(ccc3ccccc32)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzo[f]isoquinoline-2-carboxamide?
The InChIKey is AIPLFAAPHJQBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O/c1-29(2)15-5-14-27-25(30)23-16-22-20-7-4-3-6-17(20)10-13-21(22)24(28-23)18-8-11-19(26)12-9-18/h3-4,6-13,16H,5,14-15H2,1-2H3,(H,27,30).
What are the key properties of 4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzo[f]isoquinoline-2-carboxamide?
4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzo[f]isoquinoline-2-carboxamide has a molecular weight of 417.94 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]benzo[f]isoquinoline-2-carboxamide is sourced from PubChem (CID 102022720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).