4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide

C26H30N2O — CID 46377327

IUPAC4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(-n2c(-c3ccc(C)cc3)cc3c2CCCCC3)cc1
InChIInChI=1S/C26H30N2O/c1-3-17-27-26(29)21-13-15-23(16-14-21)28-24-8-6-4-5-7-22(24)18-25(28)20-11-9-19(2)10-12-20/h9-16,18H,3-8,17H2,1-2H3,(H,27,29)
InChIKeyLQJIUYMAGAYBFX-UHFFFAOYSA-N
MW386.54 g/mol
LogP5.86
Rot. Bonds5

About 4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide

4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide (PubChem CID 46377327) has the molecular formula C26H30N2O and a molecular weight of 386.54 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide
PubChem CID46377327
Molecular FormulaC26H30N2O
Molecular Weight386.54 g/mol
Exact Mass386.24
IUPAC Name4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(-n2c(-c3ccc(C)cc3)cc3c2CCCCC3)cc1
InChIInChI=1S/C26H30N2O/c1-3-17-27-26(29)21-13-15-23(16-14-21)28-24-8-6-4-5-7-22(24)18-25(28)20-11-9-19(2)10-12-20/h9-16,18H,3-8,17H2,1-2H3,(H,27,29)
InChIKeyLQJIUYMAGAYBFX-UHFFFAOYSA-N
XLogP5.86
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide
CID 46377313
N-[(4-methylphenyl)methyl]-4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 20886155
4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 46272473
N-[3-(dipropylamino)propyl]-4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 22521989
4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 22521987
N-[3-[butyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 20887651
N-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
CID 22522083
N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
CID 92703985
N-[3-[cyclohexyl(methyl)amino]propyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 20908824
N-[(4-fluorophenyl)methyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 20908798
ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate
CID 46377309
N-(2,5-dimethoxyphenyl)-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
CID 46272459

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide?
The IUPAC name of 4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide (CID 46377327) is 4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide.
What is the SMILES notation for 4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide?
The canonical SMILES for 4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide is CCCNC(=O)c1ccc(-n2c(-c3ccc(C)cc3)cc3c2CCCCC3)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide?
The InChIKey is LQJIUYMAGAYBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O/c1-3-17-27-26(29)21-13-15-23(16-14-21)28-24-8-6-4-5-7-22(24)18-25(28)20-11-9-19(2)10-12-20/h9-16,18H,3-8,17H2,1-2H3,(H,27,29).
What are the key properties of 4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide?
4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide has a molecular weight of 386.54 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide is sourced from PubChem (CID 46377327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).