benzyl N-[2-(4-oxaldehydoylphenoxy)ethyl]carbamate

C18H17NO5 — CID 19889127

IUPACbenzyl N-[2-(4-oxaldehydoylphenoxy)ethyl]carbamate
SMILESO=CC(=O)c1ccc(OCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H17NO5/c20-12-17(21)15-6-8-16(9-7-15)23-11-10-19-18(22)24-13-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,19,22)
InChIKeySAMAICKCHSARCF-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.37
Rot. Bonds8

About benzyl N-[2-(4-oxaldehydoylphenoxy)ethyl]carbamate

benzyl N-[2-(4-oxaldehydoylphenoxy)ethyl]carbamate (PubChem CID 19889127) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is benzyl N-[2-(4-oxaldehydoylphenoxy)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(4-oxaldehydoylphenoxy)ethyl]carbamate
PubChem CID19889127
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namebenzyl N-[2-(4-oxaldehydoylphenoxy)ethyl]carbamate
SMILESO=CC(=O)c1ccc(OCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H17NO5/c20-12-17(21)15-6-8-16(9-7-15)23-11-10-19-18(22)24-13-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,19,22)
InChIKeySAMAICKCHSARCF-UHFFFAOYSA-N
XLogP2.37
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
benzyl N-[4-[4-[2-(benzylamino)ethoxy]phenyl]butyl]carbamate
CID 58100148
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[2-(3-iodophenoxy)ethyl]carbamate
CID 156619995
benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate
CID 11581231
benzyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563898
3-phenylpropyl N-(2-phenoxyethyl)carbamate
CID 6733581
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 4-[2-(phenylmethoxycarbonylamino)ethoxy]benzoate
CID 142432157

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-oxaldehydoylphenoxy)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(4-oxaldehydoylphenoxy)ethyl]carbamate (CID 19889127) is benzyl N-[2-(4-oxaldehydoylphenoxy)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(4-oxaldehydoylphenoxy)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(4-oxaldehydoylphenoxy)ethyl]carbamate is O=CC(=O)c1ccc(OCCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[2-(4-oxaldehydoylphenoxy)ethyl]carbamate?
The InChIKey is SAMAICKCHSARCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c20-12-17(21)15-6-8-16(9-7-15)23-11-10-19-18(22)24-13-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,19,22).
What are the key properties of benzyl N-[2-(4-oxaldehydoylphenoxy)ethyl]carbamate?
benzyl N-[2-(4-oxaldehydoylphenoxy)ethyl]carbamate has a molecular weight of 327.34 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-oxaldehydoylphenoxy)ethyl]carbamate is sourced from PubChem (CID 19889127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).