phenyl N-[(2S)-1-(2-bromo-4,5-dimethylanilino)-1-oxopropan-2-yl]carbamate

C18H19BrN2O3 — CID 126004298

IUPACphenyl N-[(2S)-1-(2-bromo-4,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1cc(Br)c(NC(=O)[C@H](C)NC(=O)Oc2ccccc2)cc1C
InChIInChI=1S/C18H19BrN2O3/c1-11-9-15(19)16(10-12(11)2)21-17(22)13(3)20-18(23)24-14-7-5-4-6-8-14/h4-10,13H,1-3H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyGRTNDIDWGRSIDA-ZDUSSCGKSA-N
MW391.27 g/mol
LogP4.18
Rot. Bonds4

About phenyl N-[(2S)-1-(2-bromo-4,5-dimethylanilino)-1-oxopropan-2-yl]carbamate

phenyl N-[(2S)-1-(2-bromo-4,5-dimethylanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 126004298) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is phenyl N-[(2S)-1-(2-bromo-4,5-dimethylanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[(2S)-1-(2-bromo-4,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
PubChem CID126004298
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Namephenyl N-[(2S)-1-(2-bromo-4,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1cc(Br)c(NC(=O)[C@H](C)NC(=O)Oc2ccccc2)cc1C
InChIInChI=1S/C18H19BrN2O3/c1-11-9-15(19)16(10-12(11)2)21-17(22)13(3)20-18(23)24-14-7-5-4-6-8-14/h4-10,13H,1-3H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyGRTNDIDWGRSIDA-ZDUSSCGKSA-N
XLogP4.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze phenyl N-[(2S)-1-(2-bromo-4,5-dimethylanilino)-1-oxopropan-2-yl]carbamate 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

phenyl N-[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]carbamate
CID 126009593
phenyl N-[(2S)-1-(2,2-diphenylhydrazinyl)-1-oxopropan-2-yl]carbamate
CID 126006109
phenyl N-(2-bromo-4-methylphenyl)carbamate
CID 3453949
phenyl N-[1-(cyclopropylamino)-1-oxopropan-2-yl]carbamate
CID 113408177
phenyl N-[1-oxo-1-(propylamino)propan-2-yl]carbamate
CID 60659612
N-(2-bromo-4,5-dimethylphenyl)-2-methylbenzamide
CID 1233587
ethane;phenyl N-(4-bromo-3-methylphenyl)carbamate
CID 178164704
phenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126003503
(2S)-2-(carbamoylamino)-N-[2-methyl-4-[(1R)-1-phenylethoxy]phenyl]propanamide
CID 95296217
(2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid
CID 14186251
phenyl N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamate
CID 115596760
phenyl N-[(1R)-1-(3-methylphenyl)ethyl]carbamate
CID 81360922

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-1-(2-bromo-4,5-dimethylanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of phenyl N-[(2S)-1-(2-bromo-4,5-dimethylanilino)-1-oxopropan-2-yl]carbamate (CID 126004298) is phenyl N-[(2S)-1-(2-bromo-4,5-dimethylanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for phenyl N-[(2S)-1-(2-bromo-4,5-dimethylanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for phenyl N-[(2S)-1-(2-bromo-4,5-dimethylanilino)-1-oxopropan-2-yl]carbamate is Cc1cc(Br)c(NC(=O)[C@H](C)NC(=O)Oc2ccccc2)cc1C.
What is the InChIKey of phenyl N-[(2S)-1-(2-bromo-4,5-dimethylanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is GRTNDIDWGRSIDA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c1-11-9-15(19)16(10-12(11)2)21-17(22)13(3)20-18(23)24-14-7-5-4-6-8-14/h4-10,13H,1-3H3,(H,20,23)(H,21,22)/t13-/m0/s1.
What are the key properties of phenyl N-[(2S)-1-(2-bromo-4,5-dimethylanilino)-1-oxopropan-2-yl]carbamate?
phenyl N-[(2S)-1-(2-bromo-4,5-dimethylanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 391.27 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2S)-1-(2-bromo-4,5-dimethylanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126004298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).