benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate

C20H24N2O5 — CID 171888918

IUPACbenzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate
SMILESCNC(=O)c1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H24N2O5/c1-21-19(25)16-9-7-15(8-10-16)18(24)17(23)11-12-22-20(26)27-13-14-5-3-2-4-6-14/h2-10,17-18,23-24H,11-13H2,1H3,(H,21,25)(H,22,26)
InChIKeyYGIWUHNZQGHPDS-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.76
Rot. Bonds8

About benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate

benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate (PubChem CID 171888918) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate
PubChem CID171888918
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namebenzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate
SMILESCNC(=O)c1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H24N2O5/c1-21-19(25)16-9-7-15(8-10-16)18(24)17(23)11-12-22-20(26)27-13-14-5-3-2-4-6-14/h2-10,17-18,23-24H,11-13H2,1H3,(H,21,25)(H,22,26)
InChIKeyYGIWUHNZQGHPDS-UHFFFAOYSA-N
XLogP1.76
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[4-[4-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888820
benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate
CID 171889018
benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888151
benzyl N-[4-(4-butylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888676
benzyl N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171856317
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497
benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889475
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate?
The IUPAC name of benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate (CID 171888918) is benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate.
What is the SMILES notation for benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate?
The canonical SMILES for benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate is CNC(=O)c1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate?
The InChIKey is YGIWUHNZQGHPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-21-19(25)16-9-7-15(8-10-16)18(24)17(23)11-12-22-20(26)27-13-14-5-3-2-4-6-14/h2-10,17-18,23-24H,11-13H2,1H3,(H,21,25)(H,22,26).
What are the key properties of benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate?
benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate has a molecular weight of 372.42 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,4-dihydroxy-4-[4-(methylcarbamoyl)phenyl]butyl]carbamate is sourced from PubChem (CID 171888918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).