benzyl-[1-(2,6-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamic acid

C25H26N2O3 — CID 67942795

IUPACbenzyl-[1-(2,6-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCc1cccc(C)c1NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H26N2O3/c1-18-10-9-11-19(2)23(18)26-24(28)22(16-20-12-5-3-6-13-20)27(25(29)30)17-21-14-7-4-8-15-21/h3-15,22H,16-17H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyWOZANVTUOGNTNQ-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.03
Rot. Bonds7

About benzyl-[1-(2,6-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamic acid

benzyl-[1-(2,6-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 67942795) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is benzyl-[1-(2,6-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[1-(2,6-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
PubChem CID67942795
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Namebenzyl-[1-(2,6-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCc1cccc(C)c1NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H26N2O3/c1-18-10-9-11-19(2)23(18)26-24(28)22(16-20-12-5-3-6-13-20)27(25(29)30)17-21-14-7-4-8-15-21/h3-15,22H,16-17H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyWOZANVTUOGNTNQ-UHFFFAOYSA-N
XLogP5.03
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[benzyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100665209
(2S)-2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585388
2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263659
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
1-benzhydryl-3-(2,6-dimethylphenyl)-1-[(4-fluorophenyl)methyl]urea
CID 42709355
2-[benzyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132624512
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528777
2-[benzyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132614137
2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
(2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100591442
2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171176
(2R)-2-[benzyl(propanoyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100741850

Frequently Asked Questions

What is the IUPAC name of benzyl-[1-(2,6-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of benzyl-[1-(2,6-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 67942795) is benzyl-[1-(2,6-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[1-(2,6-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[1-(2,6-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamic acid is Cc1cccc(C)c1NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[1-(2,6-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is WOZANVTUOGNTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-18-10-9-11-19(2)23(18)26-24(28)22(16-20-12-5-3-6-13-20)27(25(29)30)17-21-14-7-4-8-15-21/h3-15,22H,16-17H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of benzyl-[1-(2,6-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamic acid?
benzyl-[1-(2,6-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 402.49 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[1-(2,6-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 67942795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).