1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium

C17H26N3O+ — CID 21440518

IUPAC1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium
SMILESCC(Nc1ccccc1NC(=O)C1CCCCC1)=[N+](C)C
InChIInChI=1S/C17H25N3O/c1-13(20(2)3)18-15-11-7-8-12-16(15)19-17(21)14-9-5-4-6-10-14/h7-8,11-12,14H,4-6,9-10H2,1-3H3,(H,19,21)/p+1
InChIKeyNRHQFDMLRILHJB-UHFFFAOYSA-O
MW288.42 g/mol
LogP3.31
Rot. Bonds3

About 1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium

1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium (PubChem CID 21440518) has the molecular formula C17H26N3O+ and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium.

Molecular Properties

Compound Name1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium
PubChem CID21440518
Molecular FormulaC17H26N3O+
Molecular Weight288.42 g/mol
Exact Mass288.21
IUPAC Name1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium
SMILESCC(Nc1ccccc1NC(=O)C1CCCCC1)=[N+](C)C
InChIInChI=1S/C17H25N3O/c1-13(20(2)3)18-15-11-7-8-12-16(15)19-17(21)14-9-5-4-6-10-14/h7-8,11-12,14H,4-6,9-10H2,1-3H3,(H,19,21)/p+1
InChIKeyNRHQFDMLRILHJB-UHFFFAOYSA-O
XLogP3.31
TPSA44.14 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclopentanecarbonylamino)phenyl]cyclopentanecarboxamide
CID 837694
N-(2-ethylphenyl)cyclopentanecarboxamide
CID 897142
2-(cycloheptanecarbonylamino)benzoic acid
CID 55091870
N-(2-bromophenyl)cyclopentanecarboxamide
CID 1228174
N-(2-tert-butylphenyl)cyclopentanecarboxamide
CID 7688669
N-(2-acetamido-5-fluorophenyl)cyclohexanecarboxamide
CID 113092924
N-[2-[(dimethylamino)methyl]phenyl]cyclohexanecarboxamide
CID 31969965
N-[2-(chloromethyl)phenyl]cyclohexanecarboxamide
CID 114298121
N-(2,3-dichlorophenyl)cyclohexanecarboxamide
CID 836509
2-(cyclopentanecarbonylamino)-N,N-dimethylbenzamide
CID 39233266
N-[2-(4-aminobutanoylamino)phenyl]cyclohexanecarboxamide
CID 39192948
4-propan-2-yl-N-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]phenyl]cyclohexane-1-carboxamide
CID 174928613

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium?
The IUPAC name of 1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium (CID 21440518) is 1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium.
What is the SMILES notation for 1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium?
The canonical SMILES for 1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium is CC(Nc1ccccc1NC(=O)C1CCCCC1)=[N+](C)C.
What is the InChIKey of 1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium?
The InChIKey is NRHQFDMLRILHJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O/c1-13(20(2)3)18-15-11-7-8-12-16(15)19-17(21)14-9-5-4-6-10-14/h7-8,11-12,14H,4-6,9-10H2,1-3H3,(H,19,21)/p+1.
What are the key properties of 1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium?
1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium has a molecular weight of 288.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexanecarbonylamino)anilino]ethylidene-dimethylazanium is sourced from PubChem (CID 21440518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).