benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate

C20H21NO3 — CID 123514330

IUPACbenzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate
SMILESCC(C)C(=O)C(Cc1ccccc1)=NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO3/c1-15(2)19(22)18(13-16-9-5-3-6-10-16)21-20(23)24-14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3
InChIKeyNDWITUMVTSZWPL-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.23
Rot. Bonds6

About benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate

benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate (PubChem CID 123514330) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate
PubChem CID123514330
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namebenzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate
SMILESCC(C)C(=O)C(Cc1ccccc1)=NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO3/c1-15(2)19(22)18(13-16-9-5-3-6-10-16)21-20(23)24-14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3
InChIKeyNDWITUMVTSZWPL-UHFFFAOYSA-N
XLogP4.23
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid
CID 91114768
methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 123841249
methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 90824064
methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate
CID 90709101
benzyl (E)-N-phenylmethoxycarbonylbenzenecarboximidate
CID 10472737
benzyl 3-hydroxybutanoate
CID 562226
methyl (2E)-3-bromo-3,3-difluoro-2-phenylmethoxycarbonyliminopropanoate
CID 15287714
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (NE)-N-[amino-(N-methylanilino)methylidene]carbamate
CID 53475369
methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 91259991
2-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoic acid
CID 54000944
2-methyl-4-phenylmethoxycarbonyliminobutanoic acid
CID 175261581

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate?
The IUPAC name of benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate (CID 123514330) is benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate.
What is the SMILES notation for benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate?
The canonical SMILES for benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate is CC(C)C(=O)C(Cc1ccccc1)=NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate?
The InChIKey is NDWITUMVTSZWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-15(2)19(22)18(13-16-9-5-3-6-10-16)21-20(23)24-14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3.
What are the key properties of benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate?
benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate has a molecular weight of 323.39 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate is sourced from PubChem (CID 123514330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).