ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate

C11H15N3O3 — CID 76935517

IUPACethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
SMILESCCOC(=O)Nc1cc(C(N)=NO)ccc1C
InChIInChI=1S/C11H15N3O3/c1-3-17-11(15)13-9-6-8(10(12)14-16)5-4-7(9)2/h4-6,16H,3H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyOTSCHQYFOYZBSQ-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.66
Rot. Bonds3

About ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate

ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate (PubChem CID 76935517) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
PubChem CID76935517
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Nameethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
SMILESCCOC(=O)Nc1cc(C(N)=NO)ccc1C
InChIInChI=1S/C11H15N3O3/c1-3-17-11(15)13-9-6-8(10(12)14-16)5-4-7(9)2/h4-6,16H,3H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyOTSCHQYFOYZBSQ-UHFFFAOYSA-N
XLogP1.66
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.66
H-Bond Donors ≤ 53
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

butyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 154299671
N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide
CID 62104147
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea
CID 79162284
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4-iodobenzamide
CID 76935496
4-bromo-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]benzamide
CID 76935592
3-bromo-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]benzamide
CID 76935570
5-ethyl-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-2-carboxamide
CID 79085708
ethyl N-(5-ethyl-2-methylphenyl)carbamate
CID 110604053
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide
CID 76935512
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide
CID 77061535
2-cyclohexyl-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]acetamide
CID 76935492

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate?
The IUPAC name of ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate (CID 76935517) is ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate.
What is the SMILES notation for ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate?
The canonical SMILES for ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate is CCOC(=O)Nc1cc(C(N)=NO)ccc1C.
What is the InChIKey of ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate?
The InChIKey is OTSCHQYFOYZBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-3-17-11(15)13-9-6-8(10(12)14-16)5-4-7(9)2/h4-6,16H,3H2,1-2H3,(H2,12,14)(H,13,15).
What are the key properties of ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate?
ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate has a molecular weight of 237.26 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate is sourced from PubChem (CID 76935517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).