[(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate

C22H29NO6 — CID 23948782

IUPAC[(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
SMILESCCO[C@H](CCO)[C@H](OC(=O)Nc1ccc(C)cc1)c1cccc(OCCO)c1
InChIInChI=1S/C22H29NO6/c1-3-27-20(11-12-24)21(17-5-4-6-19(15-17)28-14-13-25)29-22(26)23-18-9-7-16(2)8-10-18/h4-10,15,20-21,24-25H,3,11-14H2,1-2H3,(H,23,26)/t20-,21-/m1/s1
InChIKeyWFDZQYNVJMFHAJ-NHCUHLMSSA-N
MW403.48 g/mol
LogP3.44
Rot. Bonds11

About [(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate

[(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate (PubChem CID 23948782) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is [(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
PubChem CID23948782
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name[(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
SMILESCCO[C@H](CCO)[C@H](OC(=O)Nc1ccc(C)cc1)c1cccc(OCCO)c1
InChIInChI=1S/C22H29NO6/c1-3-27-20(11-12-24)21(17-5-4-6-19(15-17)28-14-13-25)29-22(26)23-18-9-7-16(2)8-10-18/h4-10,15,20-21,24-25H,3,11-14H2,1-2H3,(H,23,26)/t20-,21-/m1/s1
InChIKeyWFDZQYNVJMFHAJ-NHCUHLMSSA-N
XLogP3.44
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
CID 23779245
(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23750057
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-acetylphenyl)carbamate
CID 23976999
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23808146
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23892902
[(3R,4R)-4-[3-(2-hydroxyethoxy)phenyl]-3-phenoxy-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23836803
(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865143
(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23893094
[(4S)-4-[3-(2-hydroxyethoxy)phenyl]-3,3-dimethyl-4-[(4-methylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23808124
(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23920927
[(E,1S,2R)-5-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892884
[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate
CID 23808312

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate?
The IUPAC name of [(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate (CID 23948782) is [(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate.
What is the SMILES notation for [(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate?
The canonical SMILES for [(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate is CCO[C@H](CCO)[C@H](OC(=O)Nc1ccc(C)cc1)c1cccc(OCCO)c1.
What is the InChIKey of [(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate?
The InChIKey is WFDZQYNVJMFHAJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H29NO6/c1-3-27-20(11-12-24)21(17-5-4-6-19(15-17)28-14-13-25)29-22(26)23-18-9-7-16(2)8-10-18/h4-10,15,20-21,24-25H,3,11-14H2,1-2H3,(H,23,26)/t20-,21-/m1/s1.
What are the key properties of [(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate?
[(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate has a molecular weight of 403.48 g/mol, XLogP of 3.44, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate is sourced from PubChem (CID 23948782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).