2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate

C19H21ClN2O3 — CID 118259613

IUPAC2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate
SMILESC/C(=N\O)c1cccc(C(C)(C)OC(=O)Nc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C19H21ClN2O3/c1-12-10-16(8-9-17(12)20)21-18(23)25-19(3,4)15-7-5-6-14(11-15)13(2)22-24/h5-11,24H,1-4H3,(H,21,23)/b22-13+
InChIKeyNHLDUWJZPIEXDA-LPYMAVHISA-N
MW360.84 g/mol
LogP5.33
Rot. Bonds4

About 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate

2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate (PubChem CID 118259613) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate.

Molecular Properties

Compound Name2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate
PubChem CID118259613
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate
SMILESC/C(=N\O)c1cccc(C(C)(C)OC(=O)Nc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C19H21ClN2O3/c1-12-10-16(8-9-17(12)20)21-18(23)25-19(3,4)15-7-5-6-14(11-15)13(2)22-24/h5-11,24H,1-4H3,(H,21,23)/b22-13+
InChIKeyNHLDUWJZPIEXDA-LPYMAVHISA-N
XLogP5.33
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.84
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
CID 46916985
methyl N-(4-chloro-3-methylphenyl)carbamate
CID 67274830
1-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]-3-(4-methyl-3-nitrophenyl)urea
CID 87412758
1-(4-chloro-3-methylphenyl)-3-[2-[3-[(E)-C-methyl-N-(2-morpholin-4-ylethoxy)carbonimidoyl]phenyl]propan-2-yl]urea
CID 118259596
2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide
CID 78075223
2-[[2-chloro-5-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-ylcarbamoylamino]benzoyl]amino]ethanesulfinate
CID 146637073
tert-butyl N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]carbamate
CID 134311773
1-[4-chloro-3-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-[2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
CID 144576161
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 24691047
3-chloro-4-fluoro-N-[3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 82876177
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate?
The IUPAC name of 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate (CID 118259613) is 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate.
What is the SMILES notation for 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate?
The canonical SMILES for 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate is C/C(=N\O)c1cccc(C(C)(C)OC(=O)Nc2ccc(Cl)c(C)c2)c1.
What is the InChIKey of 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate?
The InChIKey is NHLDUWJZPIEXDA-LPYMAVHISA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-12-10-16(8-9-17(12)20)21-18(23)25-19(3,4)15-7-5-6-14(11-15)13(2)22-24/h5-11,24H,1-4H3,(H,21,23)/b22-13+.
What are the key properties of 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate?
2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate has a molecular weight of 360.84 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]propan-2-yl N-(4-chloro-3-methylphenyl)carbamate is sourced from PubChem (CID 118259613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).