2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide

C17H27N3O — CID 77044796

IUPAC2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide
SMILESCC(C)c1ccc(CN(CC(N)=NO)C2CCCC2)cc1
InChIInChI=1S/C17H27N3O/c1-13(2)15-9-7-14(8-10-15)11-20(12-17(18)19-21)16-5-3-4-6-16/h7-10,13,16,21H,3-6,11-12H2,1-2H3,(H2,18,19)
InChIKeyIBYUFPXWAKQWAB-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.30
Rot. Bonds6

About 2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide

2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide (PubChem CID 77044796) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide
PubChem CID77044796
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide
SMILESCC(C)c1ccc(CN(CC(N)=NO)C2CCCC2)cc1
InChIInChI=1S/C17H27N3O/c1-13(2)15-9-7-14(8-10-15)11-20(12-17(18)19-21)16-5-3-4-6-16/h7-10,13,16,21H,3-6,11-12H2,1-2H3,(H2,18,19)
InChIKeyIBYUFPXWAKQWAB-UHFFFAOYSA-N
XLogP3.30
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
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

2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide
CID 77044469
2-[(3-bromophenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide
CID 77044474
2-[cyclopentyl-[(4-hydroxyphenyl)methyl]amino]acetamide
CID 82973746
2-[cyclopentyl-[(2,5-difluorophenyl)methyl]amino]-N'-hydroxyethanimidamide
CID 78995782
2-[cyclopentyl-[(4-fluoro-2-methylphenyl)methyl]amino]-N'-hydroxyethanimidamide
CID 114346073
2-[cyclopentyl-[2-(dimethylamino)ethyl]amino]-N'-hydroxyethanimidamide
CID 77037907
2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(ethylcarbamoyl)acetamide
CID 8915748
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]acetamide
CID 56812522
2-[cyclopentyl(cyclopentylmethyl)amino]-N'-hydroxyethanimidamide
CID 77044633
2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 8916279
[4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid
CID 23967358
2-[cyclohexyl(methyl)amino]-N'-hydroxyethanimidamide
CID 24706703

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide (CID 77044796) is 2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide is CC(C)c1ccc(CN(CC(N)=NO)C2CCCC2)cc1.
What is the InChIKey of 2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide?
The InChIKey is IBYUFPXWAKQWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13(2)15-9-7-14(8-10-15)11-20(12-17(18)19-21)16-5-3-4-6-16/h7-10,13,16,21H,3-6,11-12H2,1-2H3,(H2,18,19).
What are the key properties of 2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide?
2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide has a molecular weight of 289.42 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl-[(4-propan-2-ylphenyl)methyl]amino]-N'-hydroxyethanimidamide is sourced from PubChem (CID 77044796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).