3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxybutanimidamide

C12H25N3O — CID 81386366

IUPAC3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)N[C@@H](C)C1CCCCC1
InChIInChI=1S/C12H25N3O/c1-9(8-12(13)15-16)14-10(2)11-6-4-3-5-7-11/h9-11,14,16H,3-8H2,1-2H3,(H2,13,15)/t9?,10-/m0/s1
InChIKeyHXCAGZQHYWDFMJ-AXDSSHIGSA-N
MW227.35 g/mol
LogP2.07
Rot. Bonds5

About 3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxybutanimidamide

3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxybutanimidamide (PubChem CID 81386366) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxybutanimidamide
PubChem CID81386366
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)N[C@@H](C)C1CCCCC1
InChIInChI=1S/C12H25N3O/c1-9(8-12(13)15-16)14-10(2)11-6-4-3-5-7-11/h9-11,14,16H,3-8H2,1-2H3,(H2,13,15)/t9?,10-/m0/s1
InChIKeyHXCAGZQHYWDFMJ-AXDSSHIGSA-N
XLogP2.07
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.07
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

3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxy-3-phenylpropanimidamide
CID 81389056
2-(1-cyclopentylethylamino)-N'-hydroxyethanimidamide
CID 77029717
3-[[(1R)-1-cyclohexylethyl]amino]butanoic acid
CID 81385050
ethyl 3-[[(1R)-1-cycloheptylethyl]amino]butanoate
CID 81391748
(2R)-2-(1-cyclopentylethylamino)propan-1-ol
CID 114987079
5-[[(1R)-1-cycloheptylethyl]amino]-N'-hydroxypentanimidamide
CID 81392075
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2-cyclohexylacetamide
CID 55033618
1-cyclohexyl-N-(1-cyclopentylethyl)ethanamine
CID 62633016
N'-hydroxy-3-(1-hydroxypropan-2-ylamino)butanimidamide
CID 77030452
3-(1-cyclopropylethylamino)-N'-hydroxy-3-phenylpropanimidamide
CID 77029618
(4R)-4-[[(1R)-1-cyclohexylethyl]amino]pentan-1-ol
CID 97051641
3-[[(1S)-1-cycloheptylethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 81391679

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxybutanimidamide (CID 81386366) is 3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxybutanimidamide is CC(CC(N)=NO)N[C@@H](C)C1CCCCC1.
What is the InChIKey of 3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxybutanimidamide?
The InChIKey is HXCAGZQHYWDFMJ-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H25N3O/c1-9(8-12(13)15-16)14-10(2)11-6-4-3-5-7-11/h9-11,14,16H,3-8H2,1-2H3,(H2,13,15)/t9?,10-/m0/s1.
What are the key properties of 3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxybutanimidamide?
3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxybutanimidamide has a molecular weight of 227.35 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-cyclohexylethyl]amino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 81386366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).