benzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate

C18H18N2O3 — CID 102528633

IUPACbenzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate
SMILESCc1ccc(/C=N/C(=O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H18N2O3/c1-14-7-9-15(10-8-14)11-19-17(21)12-20-18(22)23-13-16-5-3-2-4-6-16/h2-11H,12-13H2,1H3,(H,20,22)/b19-11+
InChIKeyFYFHDBGUQPJTEC-YBFXNURJSA-N
MW310.35 g/mol
LogP2.87
Rot. Bonds5

About benzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate

benzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate (PubChem CID 102528633) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is benzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate
PubChem CID102528633
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Namebenzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate
SMILESCc1ccc(/C=N/C(=O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H18N2O3/c1-14-7-9-15(10-8-14)11-19-17(21)12-20-18(22)23-13-16-5-3-2-4-6-16/h2-11H,12-13H2,1H3,(H,20,22)/b19-11+
InChIKeyFYFHDBGUQPJTEC-YBFXNURJSA-N
XLogP2.87
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate (CID 102528633) is benzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate is Cc1ccc(/C=N/C(=O)CNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate?
The InChIKey is FYFHDBGUQPJTEC-YBFXNURJSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-14-7-9-15(10-8-14)11-19-17(21)12-20-18(22)23-13-16-5-3-2-4-6-16/h2-11H,12-13H2,1H3,(H,20,22)/b19-11+.
What are the key properties of benzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate?
benzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate has a molecular weight of 310.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 102528633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).