benzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate

C19H21NO5 — CID 10315399

IUPACbenzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate
SMILESCOc1ccc(CCNC(=O)OCc2ccccc2)c(C=O)c1OC
InChIInChI=1S/C19H21NO5/c1-23-17-9-8-15(16(12-21)18(17)24-2)10-11-20-19(22)25-13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyYSHSBSXUKOUBHH-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.99
Rot. Bonds8

About benzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate

benzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate (PubChem CID 10315399) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is benzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate
PubChem CID10315399
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namebenzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate
SMILESCOc1ccc(CCNC(=O)OCc2ccccc2)c(C=O)c1OC
InChIInChI=1S/C19H21NO5/c1-23-17-9-8-15(16(12-21)18(17)24-2)10-11-20-19(22)25-13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyYSHSBSXUKOUBHH-UHFFFAOYSA-N
XLogP2.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate
CID 56697981
benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
(2S)-2-amino-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]propanamide
CID 119303471
benzyl N-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 110324084
benzyl N-[4-(6-formyl-2-hydroxy-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170463119
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
benzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate
CID 88540529
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate (CID 10315399) is benzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate is COc1ccc(CCNC(=O)OCc2ccccc2)c(C=O)c1OC.
What is the InChIKey of benzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate?
The InChIKey is YSHSBSXUKOUBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-23-17-9-8-15(16(12-21)18(17)24-2)10-11-20-19(22)25-13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,20,22).
What are the key properties of benzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate?
benzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate has a molecular weight of 343.38 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 10315399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).