benzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate

C24H23N3O4 — CID 123591022

IUPACbenzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate
SMILESCc1ccc(NC(=O)C(N)NC(=O)OCc2ccccc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H23N3O4/c1-16-12-13-20(19(14-16)21(28)18-10-6-3-7-11-18)26-23(29)22(25)27-24(30)31-15-17-8-4-2-5-9-17/h2-14,22H,15,25H2,1H3,(H,26,29)(H,27,30)
InChIKeyNPXDFCNBVULOSU-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.38
Rot. Bonds7

About benzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate

benzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate (PubChem CID 123591022) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is benzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate
PubChem CID123591022
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Namebenzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate
SMILESCc1ccc(NC(=O)C(N)NC(=O)OCc2ccccc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H23N3O4/c1-16-12-13-20(19(14-16)21(28)18-10-6-3-7-11-18)26-23(29)22(25)27-24(30)31-15-17-8-4-2-5-9-17/h2-14,22H,15,25H2,1H3,(H,26,29)(H,27,30)
InChIKeyNPXDFCNBVULOSU-UHFFFAOYSA-N
XLogP3.38
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 16573616
benzyl N-[(2S)-1-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 101373667
benzyl N-[(2S)-1-(2-benzoylanilino)-4-methylsulfinyl-1-oxobutan-2-yl]carbamate
CID 71518022
benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate
CID 59848583
(2S)-N-(2-benzoyl-4-methylphenyl)-2-piperidin-1-ylpropanamide
CID 1332847
N-(2-benzoyl-4-methylphenyl)-2,2,2-trifluoroacetamide
CID 4702291
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145
benzyl N-[(1S)-2-[2-benzoyl-5-[2-(benzylamino)-1-hydroxyethyl]anilino]-2-oxo-1-phenylethyl]carbamate
CID 71518362
benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate
CID 10029167
N-(2-benzoyl-4-methylphenyl)-2-(4-ethoxyphenyl)acetamide
CID 8719623

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate (CID 123591022) is benzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate is Cc1ccc(NC(=O)C(N)NC(=O)OCc2ccccc2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of benzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate?
The InChIKey is NPXDFCNBVULOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-16-12-13-20(19(14-16)21(28)18-10-6-3-7-11-18)26-23(29)22(25)27-24(30)31-15-17-8-4-2-5-9-17/h2-14,22H,15,25H2,1H3,(H,26,29)(H,27,30).
What are the key properties of benzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate?
benzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate has a molecular weight of 417.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-amino-2-(2-benzoyl-4-methylanilino)-2-oxoethyl]carbamate is sourced from PubChem (CID 123591022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).