benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate

C19H20N2O4 — CID 171888151

IUPACbenzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
SMILESN#Cc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H20N2O4/c20-12-14-6-8-16(9-7-14)18(23)17(22)10-11-21-19(24)25-13-15-4-2-1-3-5-15/h1-9,17-18,22-23H,10-11,13H2,(H,21,24)
InChIKeyHEZNKRRHHPNCQT-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.27
Rot. Bonds7

About benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171888151) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171888151
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namebenzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
SMILESN#Cc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H20N2O4/c20-12-14-6-8-16(9-7-14)18(23)17(22)10-11-21-19(24)25-13-15-4-2-1-3-5-15/h1-9,17-18,22-23H,10-11,13H2,(H,21,24)
InChIKeyHEZNKRRHHPNCQT-UHFFFAOYSA-N
XLogP2.27
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888535
benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate
CID 171888918
benzyl N-[4-[4-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888820
benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888916
benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate
CID 171889018
benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889064
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
benzyl N-[4-(4-butylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888676
benzyl N-[4-(6-cyano-5-fluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888391
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171889172
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate (CID 171888151) is benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate is N#Cc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is HEZNKRRHHPNCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c20-12-14-6-8-16(9-7-14)18(23)17(22)10-11-21-19(24)25-13-15-4-2-1-3-5-15/h1-9,17-18,22-23H,10-11,13H2,(H,21,24).
What are the key properties of benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 340.38 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).