benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate

C17H18ClN3O3 — CID 59848583

IUPACbenzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Cl)cc1N
InChIInChI=1S/C17H18ClN3O3/c1-11(16(22)21-15-8-7-13(18)9-14(15)19)20-17(23)24-10-12-5-3-2-4-6-12/h2-9,11H,10,19H2,1H3,(H,20,23)(H,21,22)
InChIKeyVGYCIKPLCJZCOM-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.18
Rot. Bonds5

About benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate

benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 59848583) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate
PubChem CID59848583
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Namebenzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Cl)cc1N
InChIInChI=1S/C17H18ClN3O3/c1-11(16(22)21-15-8-7-13(18)9-14(15)19)20-17(23)24-10-12-5-3-2-4-6-12/h2-9,11H,10,19H2,1H3,(H,20,23)(H,21,22)
InChIKeyVGYCIKPLCJZCOM-UHFFFAOYSA-N
XLogP3.18
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 23822673
benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611337
benzyl N-[(2S)-1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 126005930
benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 67654801
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate
CID 59135228
benzyl N-[(2S)-2-(2-amino-4-methylanilino)propanoyl]carbamate
CID 67552253
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate (CID 59848583) is benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(Cl)cc1N.
What is the InChIKey of benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is VGYCIKPLCJZCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-11(16(22)21-15-8-7-13(18)9-14(15)19)20-17(23)24-10-12-5-3-2-4-6-12/h2-9,11H,10,19H2,1H3,(H,20,23)(H,21,22).
What are the key properties of benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate?
benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 347.80 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59848583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).