N-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide

C27H44N2O2 — CID 98044630

IUPACN-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide
SMILESCCCCCCCCNC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2CCCCCCCC)cc1
InChIInChI=1S/C27H44N2O2/c1-3-5-7-9-11-13-15-23-21-25(23)27(31)29-24-18-16-22(17-19-24)26(30)28-20-14-12-10-8-6-4-2/h16-19,23,25H,3-15,20-21H2,1-2H3,(H,28,30)(H,29,31)/t23-,25-/m1/s1
InChIKeyNWIFRDQEAOJOGK-ILBGXUMGSA-N
MW428.66 g/mol
LogP7.10
Rot. Bonds17

About N-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide

N-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide (PubChem CID 98044630) has the molecular formula C27H44N2O2 and a molecular weight of 428.66 g/mol. Its IUPAC name is N-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound NameN-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide
PubChem CID98044630
Molecular FormulaC27H44N2O2
Molecular Weight428.66 g/mol
Exact Mass428.34
IUPAC NameN-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide
SMILESCCCCCCCCNC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2CCCCCCCC)cc1
InChIInChI=1S/C27H44N2O2/c1-3-5-7-9-11-13-15-23-21-25(23)27(31)29-24-18-16-22(17-19-24)26(30)28-20-14-12-10-8-6-4-2/h16-19,23,25H,3-15,20-21H2,1-2H3,(H,28,30)(H,29,31)/t23-,25-/m1/s1
InChIKeyNWIFRDQEAOJOGK-ILBGXUMGSA-N
XLogP7.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-octylcyclopropane-1-carboxamide
CID 171978642
4-(butanoylamino)-N-hexylbenzamide
CID 3934901
N-hexyl-4-(propanoylamino)benzamide
CID 17257310
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
2-hydroxy-5-[(2-octylcyclopropanecarbonyl)amino]benzoic acid
CID 46500949
trans-(1S,2R)-N-(3-ethylphenyl)-2-octylcyclopropane-1-carboxamide
CID 98156017
N-(3-methoxypropyl)-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 46437430
1-N-(4-ethylphenyl)-2-N-pentylcyclopropane-1,2-dicarboxamide
CID 109140027
N-pentyl-4-(propylamino)benzamide
CID 62185567
N-decyl-4-hydroxybenzamide
CID 15277871
CID 131885807
CID 131885807
4-N-[4-(dimethylamino)phenyl]-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048766

Frequently Asked Questions

What is the IUPAC name of N-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide?
The IUPAC name of N-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide (CID 98044630) is N-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide.
What is the SMILES notation for N-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide?
The canonical SMILES for N-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide is CCCCCCCCNC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]2CCCCCCCC)cc1.
What is the InChIKey of N-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide?
The InChIKey is NWIFRDQEAOJOGK-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H44N2O2/c1-3-5-7-9-11-13-15-23-21-25(23)27(31)29-24-18-16-22(17-19-24)26(30)28-20-14-12-10-8-6-4-2/h16-19,23,25H,3-15,20-21H2,1-2H3,(H,28,30)(H,29,31)/t23-,25-/m1/s1.
What are the key properties of N-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide?
N-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide has a molecular weight of 428.66 g/mol, XLogP of 7.10, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-4-[[(1R,2R)-2-octylcyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 98044630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).