2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate

C12H16ClN3O3 — CID 77050359

IUPAC2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cc(Cl)ccc1C(N)=NO
InChIInChI=1S/C12H16ClN3O3/c1-7(2)6-19-12(17)15-10-5-8(13)3-4-9(10)11(14)16-18/h3-5,7,18H,6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyOCVMVZPIBNXANE-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.64
Rot. Bonds4

About 2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate

2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate (PubChem CID 77050359) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
PubChem CID77050359
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cc(Cl)ccc1C(N)=NO
InChIInChI=1S/C12H16ClN3O3/c1-7(2)6-19-12(17)15-10-5-8(13)3-4-9(10)11(14)16-18/h3-5,7,18H,6H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyOCVMVZPIBNXANE-UHFFFAOYSA-N
XLogP2.64
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.64
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

ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050482
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide
CID 114876308
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide
CID 104521819
2-methylpropyl N-(4-chloro-2-iodophenyl)carbamate
CID 107640719
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide
CID 77050416
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-4-iodobenzamide
CID 76932675
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002935
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide
CID 79161056
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828712
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide
CID 77050479
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-4-carboxamide
CID 106753963
4-chloro-N'-hydroxy-2-(sulfamoylamino)benzenecarboximidamide
CID 114959569

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate (CID 77050359) is 2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate is CC(C)COC(=O)Nc1cc(Cl)ccc1C(N)=NO.
What is the InChIKey of 2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate?
The InChIKey is OCVMVZPIBNXANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-7(2)6-19-12(17)15-10-5-8(13)3-4-9(10)11(14)16-18/h3-5,7,18H,6H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of 2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate?
2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate has a molecular weight of 285.73 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate is sourced from PubChem (CID 77050359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).