N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide

C12H19N3O3 — CID 77065859

IUPACN'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(CNCCCO)cc1C(N)=NO
InChIInChI=1S/C12H19N3O3/c1-18-11-4-3-9(8-14-5-2-6-16)7-10(11)12(13)15-17/h3-4,7,14,16-17H,2,5-6,8H2,1H3,(H2,13,15)
InChIKeyPYXHPOGSVARDPB-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.26
Rot. Bonds7

About N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide

N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide (PubChem CID 77065859) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
PubChem CID77065859
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC NameN'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
SMILESCOc1ccc(CNCCCO)cc1C(N)=NO
InChIInChI=1S/C12H19N3O3/c1-18-11-4-3-9(8-14-5-2-6-16)7-10(11)12(13)15-17/h3-4,7,14,16-17H,2,5-6,8H2,1H3,(H2,13,15)
InChIKeyPYXHPOGSVARDPB-UHFFFAOYSA-N
XLogP0.26
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(propylaminomethyl)benzenecarboximidamide
CID 77065913
N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide
CID 77065968
5-[(3-ethoxypropylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065815
3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide
CID 77065797
N'-hydroxy-2-methoxy-5-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 65340181
N'-hydroxy-2-methoxy-5-[(2-propan-2-yloxyethylamino)methyl]benzenecarboximidamide
CID 104762048
3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide
CID 77066079
5-[(cyclopropylmethylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065912
4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789509
5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106177194
N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide
CID 77065806
N'-hydroxy-2-methoxy-5-(methoxymethyl)benzenecarboximidamide
CID 77066179

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide?
The IUPAC name of N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide (CID 77065859) is N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide is COc1ccc(CNCCCO)cc1C(N)=NO.
What is the InChIKey of N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide?
The InChIKey is PYXHPOGSVARDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-18-11-4-3-9(8-14-5-2-6-16)7-10(11)12(13)15-17/h3-4,7,14,16-17H,2,5-6,8H2,1H3,(H2,13,15).
What are the key properties of N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide?
N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide has a molecular weight of 253.30 g/mol, XLogP of 0.26, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide is sourced from PubChem (CID 77065859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).