2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide

C16H31N3O2 — CID 103968213

IUPAC2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide
SMILESCC(C)C(C(=O)NC1CC(C)(C)CC(C)(C)C1)C(N)=NO
InChIInChI=1S/C16H31N3O2/c1-10(2)12(13(17)19-21)14(20)18-11-7-15(3,4)9-16(5,6)8-11/h10-12,21H,7-9H2,1-6H3,(H2,17,19)(H,18,20)
InChIKeyHGNLLTVYKQPVIG-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.73
Rot. Bonds4

About 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide

2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide (PubChem CID 103968213) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide
PubChem CID103968213
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide
SMILESCC(C)C(C(=O)NC1CC(C)(C)CC(C)(C)C1)C(N)=NO
InChIInChI=1S/C16H31N3O2/c1-10(2)12(13(17)19-21)14(20)18-11-7-15(3,4)9-16(5,6)8-11/h10-12,21H,7-9H2,1-6H3,(H2,17,19)(H,18,20)
InChIKeyHGNLLTVYKQPVIG-UHFFFAOYSA-N
XLogP2.73
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-amino-N-(2,3-dimethylcyclohexyl)-3-hydroxyiminopropanamide
CID 43156089
(3Z)-3-amino-3-hydroxyimino-N-(2-methylcyclohexyl)propanamide
CID 43156105
(3Z)-3-amino-3-hydroxyimino-N-(4-methylcyclohexyl)propanamide
CID 43156148
(3Z)-3-amino-3-hydroxyimino-N-(3-methylcyclohexyl)propanamide
CID 43370678
N-hexan-3-yl-1-[(Z)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide
CID 55037921
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-methylcyclohexyl)cyclopentane-1-carboxamide
CID 55038283
(3Z)-3-amino-N-(1-cyclohexylethyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 55069608
N-(1-cyclohexylethyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 55069654
N-(1-cyclohexylpropyl)-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide
CID 55069655
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]cyclohexanecarboxamide
CID 55101493
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylbutyl)cyclohexane-1-carboxamide
CID 55108511
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-4-tert-butylcyclohexane-1-carboxamide
CID 55111495

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide (CID 103968213) is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide is CC(C)C(C(=O)NC1CC(C)(C)CC(C)(C)C1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide?
The InChIKey is HGNLLTVYKQPVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-10(2)12(13(17)19-21)14(20)18-11-7-15(3,4)9-16(5,6)8-11/h10-12,21H,7-9H2,1-6H3,(H2,17,19)(H,18,20).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide?
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide has a molecular weight of 297.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide is sourced from PubChem (CID 103968213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).