[4-(N'-hydroxycarbamimidoyl)-2-methoxyphenyl]methyl carbamate

C10H13N3O4 — CID 175135937

IUPAC[4-(N'-hydroxycarbamimidoyl)-2-methoxyphenyl]methyl carbamate
SMILESCOc1cc(C(N)=NO)ccc1COC(N)=O
InChIInChI=1S/C10H13N3O4/c1-16-8-4-6(9(11)13-15)2-3-7(8)5-17-10(12)14/h2-4,15H,5H2,1H3,(H2,11,13)(H2,12,14)
InChIKeyOIMQSOPVSBBTNF-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.38
Rot. Bonds4

About [4-(N'-hydroxycarbamimidoyl)-2-methoxyphenyl]methyl carbamate

[4-(N'-hydroxycarbamimidoyl)-2-methoxyphenyl]methyl carbamate (PubChem CID 175135937) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is [4-(N'-hydroxycarbamimidoyl)-2-methoxyphenyl]methyl carbamate.

Molecular Properties

Compound Name[4-(N'-hydroxycarbamimidoyl)-2-methoxyphenyl]methyl carbamate
PubChem CID175135937
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name[4-(N'-hydroxycarbamimidoyl)-2-methoxyphenyl]methyl carbamate
SMILESCOc1cc(C(N)=NO)ccc1COC(N)=O
InChIInChI=1S/C10H13N3O4/c1-16-8-4-6(9(11)13-15)2-3-7(8)5-17-10(12)14/h2-4,15H,5H2,1H3,(H2,11,13)(H2,12,14)
InChIKeyOIMQSOPVSBBTNF-UHFFFAOYSA-N
XLogP0.38
TPSA120.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.38
H-Bond Donors ≤ 53
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-3-methoxy-4-(2,2,2-trifluoroethoxy)benzenecarboximidamide
CID 24695782
N'-hydroxy-3-methoxy-4-(2-methoxyethoxy)benzenecarboximidamide
CID 24691682
4-ethoxy-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 6014558
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-2-methylpropanamide
CID 113460435
N'-hydroxy-4-[(2-methoxyphenyl)methoxy]benzenecarboximidamide
CID 76917582
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-2-methoxyacetamide
CID 104849887
N'-hydroxy-3-methoxy-4-prop-2-enoxybenzenecarboximidamide
CID 54847117
methyl 2-[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86721971
methyl 2-[2-chloro-4-(N'-hydroxycarbamimidoyl)phenyl]acetate
CID 86683498
4-(2-ethylsulfonylethoxy)-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 61058058
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
N'-hydroxy-3-methoxy-4-(thiophen-3-ylmethoxy)benzenecarboximidamide
CID 43646207

Frequently Asked Questions

What is the IUPAC name of [4-(N'-hydroxycarbamimidoyl)-2-methoxyphenyl]methyl carbamate?
The IUPAC name of [4-(N'-hydroxycarbamimidoyl)-2-methoxyphenyl]methyl carbamate (CID 175135937) is [4-(N'-hydroxycarbamimidoyl)-2-methoxyphenyl]methyl carbamate.
What is the SMILES notation for [4-(N'-hydroxycarbamimidoyl)-2-methoxyphenyl]methyl carbamate?
The canonical SMILES for [4-(N'-hydroxycarbamimidoyl)-2-methoxyphenyl]methyl carbamate is COc1cc(C(N)=NO)ccc1COC(N)=O.
What is the InChIKey of [4-(N'-hydroxycarbamimidoyl)-2-methoxyphenyl]methyl carbamate?
The InChIKey is OIMQSOPVSBBTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-16-8-4-6(9(11)13-15)2-3-7(8)5-17-10(12)14/h2-4,15H,5H2,1H3,(H2,11,13)(H2,12,14).
What are the key properties of [4-(N'-hydroxycarbamimidoyl)-2-methoxyphenyl]methyl carbamate?
[4-(N'-hydroxycarbamimidoyl)-2-methoxyphenyl]methyl carbamate has a molecular weight of 239.23 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N'-hydroxycarbamimidoyl)-2-methoxyphenyl]methyl carbamate is sourced from PubChem (CID 175135937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).