N-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide

C26H37N3O — CID 90266417

IUPACN-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide
SMILESCCCCCCCC1CCC(c2ccc(C(=O)Nc3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C26H37N3O/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)26(30)29-25-17-16-23(27)18-24(25)28/h12-20H,2-11,27-28H2,1H3,(H,29,30)
InChIKeyXCBQRRCRLMLTMH-UHFFFAOYSA-N
MW407.60 g/mol
LogP6.74
Rot. Bonds9

About N-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide

N-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide (PubChem CID 90266417) has the molecular formula C26H37N3O and a molecular weight of 407.60 g/mol. Its IUPAC name is N-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide.

Molecular Properties

Compound NameN-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide
PubChem CID90266417
Molecular FormulaC26H37N3O
Molecular Weight407.60 g/mol
Exact Mass407.29
IUPAC NameN-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide
SMILESCCCCCCCC1CCC(c2ccc(C(=O)Nc3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C26H37N3O/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)26(30)29-25-17-16-23(27)18-24(25)28/h12-20H,2-11,27-28H2,1H3,(H,29,30)
InChIKeyXCBQRRCRLMLTMH-UHFFFAOYSA-N
XLogP6.74
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
4-[4-(4-hexylcyclohexyl)cyclohexyl]aniline
CID 70180506
1-[4-(4-pentylcyclohexyl)phenyl]butane-1,3-dione
CID 20503164
4-(4-heptylcyclohexyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 67692918
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
4-(4-butylcyclohexyl)-N-[4-(4-methylphenyl)phenyl]benzamide
CID 138461387
2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone
CID 74655430
N'-(4-nitrobenzoyl)-4-(4-pentylcyclohexyl)benzohydrazide
CID 4207531
2-deuterio-4-(4-pentylcyclohexyl)benzamide
CID 175768755
1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503090
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252

Frequently Asked Questions

What is the IUPAC name of N-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide?
The IUPAC name of N-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide (CID 90266417) is N-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide.
What is the SMILES notation for N-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide?
The canonical SMILES for N-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide is CCCCCCCC1CCC(c2ccc(C(=O)Nc3ccc(N)cc3N)cc2)CC1.
What is the InChIKey of N-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide?
The InChIKey is XCBQRRCRLMLTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)26(30)29-25-17-16-23(27)18-24(25)28/h12-20H,2-11,27-28H2,1H3,(H,29,30).
What are the key properties of N-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide?
N-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide has a molecular weight of 407.60 g/mol, XLogP of 6.74, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide is sourced from PubChem (CID 90266417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).