N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide

C13H21N3O3 — CID 77065806

IUPACN'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide
SMILESCCC(CO)NCc1ccc(OC)c(C(N)=NO)c1
InChIInChI=1S/C13H21N3O3/c1-3-10(8-17)15-7-9-4-5-12(19-2)11(6-9)13(14)16-18/h4-6,10,15,17-18H,3,7-8H2,1-2H3,(H2,14,16)
InChIKeyKWYBORVOGVVBEV-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.65
Rot. Bonds7

About N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide

N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide (PubChem CID 77065806) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide
PubChem CID77065806
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC NameN'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide
SMILESCCC(CO)NCc1ccc(OC)c(C(N)=NO)c1
InChIInChI=1S/C13H21N3O3/c1-3-10(8-17)15-7-9-4-5-12(19-2)11(6-9)13(14)16-18/h4-6,10,15,17-18H,3,7-8H2,1-2H3,(H2,14,16)
InChIKeyKWYBORVOGVVBEV-UHFFFAOYSA-N
XLogP0.65
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-2-methoxy-5-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 77066155
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 23623616
N'-hydroxy-2-methoxy-5-(propylaminomethyl)benzenecarboximidamide
CID 77065913
N'-hydroxy-5-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]-2-methoxybenzenecarboximidamide
CID 106161779
N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 77065859
(2R)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]butan-1-ol
CID 28723108
2-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N,N-dimethylpropanamide
CID 77066010
N'-hydroxy-2-methoxy-5-[(2-propan-2-yloxyethylamino)methyl]benzenecarboximidamide
CID 104762048
N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide
CID 77065968
(2S)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol
CID 28724580
2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2987537
N'-hydroxy-2-methoxy-5-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 65340181

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide?
The IUPAC name of N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide (CID 77065806) is N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide is CCC(CO)NCc1ccc(OC)c(C(N)=NO)c1.
What is the InChIKey of N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide?
The InChIKey is KWYBORVOGVVBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-10(8-17)15-7-9-4-5-12(19-2)11(6-9)13(14)16-18/h4-6,10,15,17-18H,3,7-8H2,1-2H3,(H2,14,16).
What are the key properties of N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide?
N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide has a molecular weight of 267.33 g/mol, XLogP of 0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 77065806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).