methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate

C19H21ClN2O4 — CID 112988623

IUPACmethyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccc(NC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C19H21ClN2O4/c1-19(2,3)26-18(24)22-14-8-6-13(7-9-14)21-16-11-12(17(23)25-4)5-10-15(16)20/h5-11,21H,1-4H3,(H,22,24)
InChIKeyWJWIWPYKJMEIDC-UHFFFAOYSA-N
MW376.84 g/mol
LogP5.22
Rot. Bonds4

About methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate

methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate (PubChem CID 112988623) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate
PubChem CID112988623
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Namemethyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccc(NC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C19H21ClN2O4/c1-19(2,3)26-18(24)22-14-8-6-13(7-9-14)21-16-11-12(17(23)25-4)5-10-15(16)20/h5-11,21H,1-4H3,(H,22,24)
InChIKeyWJWIWPYKJMEIDC-UHFFFAOYSA-N
XLogP5.22
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate
CID 112987219
tert-butyl N-[2-chloro-5-(methylcarbamoyl)phenyl]carbamate
CID 65142598
tert-butyl N-[4-[4-chloro-3-(trifluoromethyl)benzoyl]phenyl]carbamate
CID 153379653
methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate
CID 113049504
methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108987036
methyl 4-chloro-3-(phenylcarbamoylamino)benzoate
CID 110423296
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
CID 74788467
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110424428
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate?
The IUPAC name of methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate (CID 112988623) is methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate is COC(=O)c1ccc(Cl)c(Nc2ccc(NC(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate?
The InChIKey is WJWIWPYKJMEIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-19(2,3)26-18(24)22-14-8-6-13(7-9-14)21-16-11-12(17(23)25-4)5-10-15(16)20/h5-11,21H,1-4H3,(H,22,24).
What are the key properties of methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate?
methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate has a molecular weight of 376.84 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate is sourced from PubChem (CID 112988623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).