2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylcyclohexyl)ethyl]butanamide

C16H31N3O2 — CID 77022861

IUPAC2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylcyclohexyl)ethyl]butanamide
SMILESCCC(CC)(C(=O)NCCC1CCCC(C)C1)C(N)=NO
InChIInChI=1S/C16H31N3O2/c1-4-16(5-2,14(17)19-21)15(20)18-10-9-13-8-6-7-12(3)11-13/h12-13,21H,4-11H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyCBPMMZZWWRYEBC-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.87
Rot. Bonds7

About 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylcyclohexyl)ethyl]butanamide

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylcyclohexyl)ethyl]butanamide (PubChem CID 77022861) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylcyclohexyl)ethyl]butanamide.

Molecular Properties

Compound Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylcyclohexyl)ethyl]butanamide
PubChem CID77022861
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylcyclohexyl)ethyl]butanamide
SMILESCCC(CC)(C(=O)NCCC1CCCC(C)C1)C(N)=NO
InChIInChI=1S/C16H31N3O2/c1-4-16(5-2,14(17)19-21)15(20)18-10-9-13-8-6-7-12(3)11-13/h12-13,21H,4-11H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyCBPMMZZWWRYEBC-UHFFFAOYSA-N
XLogP2.87
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.87
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

N-(2-cyclobutylethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide
CID 104864532
2-hydroxy-2-methyl-N-[2-(3-methylcyclohexyl)ethyl]propanamide
CID 103430075
2-cyano-2-methyl-N-[2-(3-methylcyclohexyl)ethyl]butanamide
CID 113270371
(2R)-2-amino-N-[2-(3-methylcyclohexyl)ethyl]propanamide
CID 78966012
N-(2,6-dimethylpiperidin-1-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 83022850
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methoxycyclopentyl)butanamide
CID 76934467
1-methoxy-3-[2-[(1S,3S)-3-methylcyclohexyl]ethyl]urea
CID 95628739
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide
CID 104866189
3-bromo-N-[2-(3-methylcyclohexyl)ethyl]prop-2-ynamide
CID 130918142
N'-hydroxy-2-[2-(3-methylcyclohexyl)ethylamino]butanimidamide
CID 77028515
N-(2-ethoxyethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920697
2-(tert-butylamino)-N-[2-(3-methylcyclohexyl)ethyl]acetamide
CID 78966290

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylcyclohexyl)ethyl]butanamide?
The IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylcyclohexyl)ethyl]butanamide (CID 77022861) is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylcyclohexyl)ethyl]butanamide.
What is the SMILES notation for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylcyclohexyl)ethyl]butanamide?
The canonical SMILES for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylcyclohexyl)ethyl]butanamide is CCC(CC)(C(=O)NCCC1CCCC(C)C1)C(N)=NO.
What is the InChIKey of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylcyclohexyl)ethyl]butanamide?
The InChIKey is CBPMMZZWWRYEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-4-16(5-2,14(17)19-21)15(20)18-10-9-13-8-6-7-12(3)11-13/h12-13,21H,4-11H2,1-3H3,(H2,17,19)(H,18,20).
What are the key properties of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylcyclohexyl)ethyl]butanamide?
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylcyclohexyl)ethyl]butanamide has a molecular weight of 297.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylcyclohexyl)ethyl]butanamide is sourced from PubChem (CID 77022861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).