4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide

C16H28N4O — CID 102628324

IUPAC4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide
SMILESCC1C(N)CCC(C(=O)NCCCn2ccnc2)C1(C)C
InChIInChI=1S/C16H28N4O/c1-12-14(17)6-5-13(16(12,2)3)15(21)19-7-4-9-20-10-8-18-11-20/h8,10-14H,4-7,9,17H2,1-3H3,(H,19,21)
InChIKeyYFJFJECVXLVOTG-UHFFFAOYSA-N
MW292.43 g/mol
LogP1.79
Rot. Bonds5

About 4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide

4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide (PubChem CID 102628324) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide
PubChem CID102628324
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide
SMILESCC1C(N)CCC(C(=O)NCCCn2ccnc2)C1(C)C
InChIInChI=1S/C16H28N4O/c1-12-14(17)6-5-13(16(12,2)3)15(21)19-7-4-9-20-10-8-18-11-20/h8,10-14H,4-7,9,17H2,1-3H3,(H,19,21)
InChIKeyYFJFJECVXLVOTG-UHFFFAOYSA-N
XLogP1.79
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(3-cyanopropyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628781
4-amino-N-[4-(dimethylamino)butyl]-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628742
N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 43112147
N-(4-imidazol-1-ylbutyl)-2-methylpiperidine-4-carboxamide
CID 106739883
3-imidazol-1-ylpropylurea
CID 22179621
N-(3-imidazol-1-ylpropyl)-1-methylpiperidine-3-carboxamide
CID 132649483
(1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716070
1-amino-N-(4-imidazol-1-ylbutyl)-3-methylcyclohexane-1-carboxamide
CID 64552335
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508
(3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 27026398
N-(3-imidazol-1-ylpropyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 154885934
N-(4-imidazol-1-ylbutyl)-3-methylpiperidine-1-carboxamide
CID 60547179

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The IUPAC name of 4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide (CID 102628324) is 4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide is CC1C(N)CCC(C(=O)NCCCn2ccnc2)C1(C)C.
What is the InChIKey of 4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
The InChIKey is YFJFJECVXLVOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-12-14(17)6-5-13(16(12,2)3)15(21)19-7-4-9-20-10-8-18-11-20/h8,10-14H,4-7,9,17H2,1-3H3,(H,19,21).
What are the key properties of 4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide?
4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide has a molecular weight of 292.43 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-imidazol-1-ylpropyl)-2,2,3-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 102628324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).