tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate

C18H21ClN2O3 — CID 112987219

IUPACtert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate
SMILESCOc1ccc(Nc2ccc(NC(=O)OC(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C18H21ClN2O3/c1-18(2,3)24-17(22)21-13-7-5-12(6-8-13)20-14-9-10-16(23-4)15(19)11-14/h5-11,20H,1-4H3,(H,21,22)
InChIKeyAEKLQJUMOQWXEV-UHFFFAOYSA-N
MW348.83 g/mol
LogP5.44
Rot. Bonds4

About tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate

tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate (PubChem CID 112987219) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate
PubChem CID112987219
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Nametert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate
SMILESCOc1ccc(Nc2ccc(NC(=O)OC(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C18H21ClN2O3/c1-18(2,3)24-17(22)21-13-7-5-12(6-8-13)20-14-9-10-16(23-4)15(19)11-14/h5-11,20H,1-4H3,(H,21,22)
InChIKeyAEKLQJUMOQWXEV-UHFFFAOYSA-N
XLogP5.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate
CID 112987218
methyl 4-(3-chloro-4-methoxyanilino)benzoate
CID 175119032
4-(3-chloro-4-methoxyanilino)phenol
CID 82537279
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
tert-butyl N-[4-(3-hydroxy-4-methoxyphenyl)phenyl]carbamate
CID 53221133
methyl 4-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]benzoate
CID 112988623
tert-butyl N-(5-chloro-4-methoxy-2-methylphenyl)carbamate
CID 69097022
tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
CID 86597246
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8529481
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
CID 117236522
(2R)-2-amino-N-(3-chloro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 103928285

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate (CID 112987219) is tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate is COc1ccc(Nc2ccc(NC(=O)OC(C)(C)C)cc2)cc1Cl.
What is the InChIKey of tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate?
The InChIKey is AEKLQJUMOQWXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-18(2,3)24-17(22)21-13-7-5-12(6-8-13)20-14-9-10-16(23-4)15(19)11-14/h5-11,20H,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate?
tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate has a molecular weight of 348.83 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate is sourced from PubChem (CID 112987219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).