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

C22H29NO6 — CID 23779245

IUPAC[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
SMILESCCO[C@H](CCO)[C@H](OC(=O)Nc1ccc(C)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C22H29NO6/c1-3-27-20(12-13-24)21(17-6-10-19(11-7-17)28-15-14-25)29-22(26)23-18-8-4-16(2)5-9-18/h4-11,20-21,24-25H,3,12-15H2,1-2H3,(H,23,26)/t20-,21-/m1/s1
InChIKeyYNWFHANENRFSDG-NHCUHLMSSA-N
MW403.48 g/mol
LogP3.44
Rot. Bonds11

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

[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate (PubChem CID 23779245) 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-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
PubChem CID23779245
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
SMILESCCO[C@H](CCO)[C@H](OC(=O)Nc1ccc(C)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C22H29NO6/c1-3-27-20(12-13-24)21(17-6-10-19(11-7-17)28-15-14-25)29-22(26)23-18-8-4-16(2)5-9-18/h4-11,20-21,24-25H,3,12-15H2,1-2H3,(H,23,26)/t20-,21-/m1/s1
InChIKeyYNWFHANENRFSDG-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-acetylphenyl)carbamate
CID 23976999
[(1R,2R)-2-ethoxy-4-hydroxy-1-[3-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate
CID 23948782
[(1S,2S)-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxybutyl] N-(4-bromophenyl)carbamate
CID 23808312
(E,6S,7S)-6-ethoxy-7-[4-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23893094
[(3S,4S)-4-[(4-cyanophenyl)carbamoyloxy]-3-ethoxy-4-[4-(2-hydroxyethoxy)phenyl]butyl] 2-sulfanylacetate
CID 23921129
[(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948946
[(E,1R,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23865233
(1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol
CID 23976788
(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23750057
[(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23750212
[(3S,4S)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836901
[(E,1R,2R)-7-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23779232

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate?
The IUPAC name of [(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate (CID 23779245) is [(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate.
What is the SMILES notation for [(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate?
The canonical SMILES for [(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate is CCO[C@H](CCO)[C@H](OC(=O)Nc1ccc(C)cc1)c1ccc(OCCO)cc1.
What is the InChIKey of [(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate?
The InChIKey is YNWFHANENRFSDG-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H29NO6/c1-3-27-20(12-13-24)21(17-6-10-19(11-7-17)28-15-14-25)29-22(26)23-18-8-4-16(2)5-9-18/h4-11,20-21,24-25H,3,12-15H2,1-2H3,(H,23,26)/t20-,21-/m1/s1.
What are the key properties of [(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate?
[(1R,2R)-2-ethoxy-4-hydroxy-1-[4-(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-[4-(2-hydroxyethoxy)phenyl]butyl] N-(4-methylphenyl)carbamate is sourced from PubChem (CID 23779245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).