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

C13H19N3O3 — CID 154299671

IUPACbutyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
SMILESCCCCOC(=O)Nc1cc(C(N)=NO)ccc1C
InChIInChI=1S/C13H19N3O3/c1-3-4-7-19-13(17)15-11-8-10(12(14)16-18)6-5-9(11)2/h5-6,8,18H,3-4,7H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyZIHRWFHLZCCDHQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.44
Rot. Bonds5

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

butyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate (PubChem CID 154299671) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is butyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate.

Molecular Properties

Compound Namebutyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
PubChem CID154299671
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namebutyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
SMILESCCCCOC(=O)Nc1cc(C(N)=NO)ccc1C
InChIInChI=1S/C13H19N3O3/c1-3-4-7-19-13(17)15-11-8-10(12(14)16-18)6-5-9(11)2/h5-6,8,18H,3-4,7H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyZIHRWFHLZCCDHQ-UHFFFAOYSA-N
XLogP2.44
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 76935517
N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]butanamide
CID 62104147
1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea
CID 79162284
propyl N-[2-methyl-5-(methylcarbamoyl)phenyl]carbamate
CID 112738727
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4-iodobenzamide
CID 76935496
4-bromo-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]benzamide
CID 76935592
butyl 3-(N'-hydroxycarbamimidoyl)benzoate
CID 123693701
3-bromo-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]benzamide
CID 76935570
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
5-ethyl-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-2-carboxamide
CID 79085708
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]furan-3-carboxamide
CID 76935512
N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-4,5-dimethylthiophene-2-carboxamide
CID 77061535

Frequently Asked Questions

What is the IUPAC name of butyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate?
The IUPAC name of butyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate (CID 154299671) is butyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate.
What is the SMILES notation for butyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate?
The canonical SMILES for butyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate is CCCCOC(=O)Nc1cc(C(N)=NO)ccc1C.
What is the InChIKey of butyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate?
The InChIKey is ZIHRWFHLZCCDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-4-7-19-13(17)15-11-8-10(12(14)16-18)6-5-9(11)2/h5-6,8,18H,3-4,7H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of butyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate?
butyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate has a molecular weight of 265.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate is sourced from PubChem (CID 154299671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).