[4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid

C24H31ClN2O4 — CID 68850063

IUPAC[4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
SMILESCCc1ccccc1Oc1c(Cl)cccc1C(O)(CCCNC(=O)O)C1CCCNC1
InChIInChI=1S/C24H31ClN2O4/c1-2-17-8-3-4-12-21(17)31-22-19(10-5-11-20(22)25)24(30,13-7-15-27-23(28)29)18-9-6-14-26-16-18/h3-5,8,10-12,18,26-27,30H,2,6-7,9,13-16H2,1H3,(H,28,29)
InChIKeyVCWUZAROWNVAEY-UHFFFAOYSA-N
MW446.98 g/mol
LogP4.93
Rot. Bonds9

About [4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid

[4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid (PubChem CID 68850063) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is [4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid.

Molecular Properties

Compound Name[4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
PubChem CID68850063
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Name[4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
SMILESCCc1ccccc1Oc1c(Cl)cccc1C(O)(CCCNC(=O)O)C1CCCNC1
InChIInChI=1S/C24H31ClN2O4/c1-2-17-8-3-4-12-21(17)31-22-19(10-5-11-20(22)25)24(30,13-7-15-27-23(28)29)18-9-6-14-26-16-18/h3-5,8,10-12,18,26-27,30H,2,6-7,9,13-16H2,1H3,(H,28,29)
InChIKeyVCWUZAROWNVAEY-UHFFFAOYSA-N
XLogP4.93
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
CID 68989123
methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
CID 91617382
methyl N-[(4S)-4-[(3R)-1-[(1S,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
CID 143557933
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide
CID 76641086
[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
CID 68692916
methyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
CID 140551228
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide
CID 59332943
(2S)-N-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-methoxypropanamide;(1S)-5-methoxy-1-(2-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 159162026
methyl N-[4-(2-fluorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]carbamate
CID 68713452
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide
CID 76641043
(1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 67190101
(1S)-1-(2,3-dichlorophenyl)-5-ethoxy-1-piperidin-3-ylpentan-1-ol
CID 67190042

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid?
The IUPAC name of [4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid (CID 68850063) is [4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid.
What is the SMILES notation for [4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid?
The canonical SMILES for [4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid is CCc1ccccc1Oc1c(Cl)cccc1C(O)(CCCNC(=O)O)C1CCCNC1.
What is the InChIKey of [4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid?
The InChIKey is VCWUZAROWNVAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O4/c1-2-17-8-3-4-12-21(17)31-22-19(10-5-11-20(22)25)24(30,13-7-15-27-23(28)29)18-9-6-14-26-16-18/h3-5,8,10-12,18,26-27,30H,2,6-7,9,13-16H2,1H3,(H,28,29).
What are the key properties of [4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid?
[4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid has a molecular weight of 446.98 g/mol, XLogP of 4.93, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-2-(2-ethylphenoxy)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid is sourced from PubChem (CID 68850063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).