N'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide

C16H25N3O2 — CID 77056880

IUPACN'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide
SMILESCC1CCCC(O)(CNCc2cccc(C(N)=NO)c2)C1
InChIInChI=1S/C16H25N3O2/c1-12-4-3-7-16(20,9-12)11-18-10-13-5-2-6-14(8-13)15(17)19-21/h2,5-6,8,12,18,20-21H,3-4,7,9-11H2,1H3,(H2,17,19)
InChIKeyRRZVQFHGHLATFA-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.81
Rot. Bonds5

About N'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide

N'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide (PubChem CID 77056880) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide
PubChem CID77056880
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide
SMILESCC1CCCC(O)(CNCc2cccc(C(N)=NO)c2)C1
InChIInChI=1S/C16H25N3O2/c1-12-4-3-7-16(20,9-12)11-18-10-13-5-2-6-14(8-13)15(17)19-21/h2,5-6,8,12,18,20-21H,3-4,7,9-11H2,1H3,(H2,17,19)
InChIKeyRRZVQFHGHLATFA-UHFFFAOYSA-N
XLogP1.81
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide
CID 81130732
1-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]-3-methylcyclohexan-1-ol
CID 65121119
1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 106816884
1-[(1H-indol-6-ylmethylamino)methyl]-3-methylcyclohexan-1-ol
CID 102911193
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-3-(methoxymethyl)benzamide
CID 65124255
3-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]benzoic acid
CID 103253182
3-methyl-1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 63933300
1-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 63932273
1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 63932489
N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide
CID 77056304
N'-hydroxy-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-methylcyclopentane-1-carboxamide
CID 107182780

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide (CID 77056880) is N'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide is CC1CCCC(O)(CNCc2cccc(C(N)=NO)c2)C1.
What is the InChIKey of N'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide?
The InChIKey is RRZVQFHGHLATFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-4-3-7-16(20,9-12)11-18-10-13-5-2-6-14(8-13)15(17)19-21/h2,5-6,8,12,18,20-21H,3-4,7,9-11H2,1H3,(H2,17,19).
What are the key properties of N'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide?
N'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide has a molecular weight of 291.39 g/mol, XLogP of 1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77056880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).