benzyl N-[3-(2-methylphenyl)-3-oxopropyl]carbamate

C18H19NO3 — CID 90322009

IUPACbenzyl N-[3-(2-methylphenyl)-3-oxopropyl]carbamate
SMILESCc1ccccc1C(=O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO3/c1-14-7-5-6-10-16(14)17(20)11-12-19-18(21)22-13-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,19,21)
InChIKeyZFXMCYCDQUVCMD-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.49
Rot. Bonds6

About benzyl N-[3-(2-methylphenyl)-3-oxopropyl]carbamate

benzyl N-[3-(2-methylphenyl)-3-oxopropyl]carbamate (PubChem CID 90322009) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is benzyl N-[3-(2-methylphenyl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-methylphenyl)-3-oxopropyl]carbamate
PubChem CID90322009
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Namebenzyl N-[3-(2-methylphenyl)-3-oxopropyl]carbamate
SMILESCc1ccccc1C(=O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO3/c1-14-7-5-6-10-16(14)17(20)11-12-19-18(21)22-13-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,19,21)
InChIKeyZFXMCYCDQUVCMD-UHFFFAOYSA-N
XLogP3.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-oxo-5-(phenylmethoxycarbonylamino)pentanoate
CID 15195445
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benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
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benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
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benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 139472317
benzyl N-[2-(butanoylamino)ethyl]carbamate
CID 130774623
benzyl N-[3-[butyl(hydroxy)amino]-3-oxopropyl]carbamate
CID 87061313
benzyl N-(3-deuteriopropyl)carbamate
CID 173247351
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]carbamate
CID 124679296
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
1-(2-methylphenyl)-2-phenylmethoxyethanone
CID 62029251

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-methylphenyl)-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-[3-(2-methylphenyl)-3-oxopropyl]carbamate (CID 90322009) is benzyl N-[3-(2-methylphenyl)-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-methylphenyl)-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[3-(2-methylphenyl)-3-oxopropyl]carbamate is Cc1ccccc1C(=O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(2-methylphenyl)-3-oxopropyl]carbamate?
The InChIKey is ZFXMCYCDQUVCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-14-7-5-6-10-16(14)17(20)11-12-19-18(21)22-13-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,19,21).
What are the key properties of benzyl N-[3-(2-methylphenyl)-3-oxopropyl]carbamate?
benzyl N-[3-(2-methylphenyl)-3-oxopropyl]carbamate has a molecular weight of 297.35 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-methylphenyl)-3-oxopropyl]carbamate is sourced from PubChem (CID 90322009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).