1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol

C25H33ClN2O2 — CID 72748836

IUPAC1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
SMILESNC1CCN(CC(c2ccc(OCc3ccccc3)c(Cl)c2)C2(O)CCCCC2)C1
InChIInChI=1S/C25H33ClN2O2/c26-23-15-20(9-10-24(23)30-18-19-7-3-1-4-8-19)22(17-28-14-11-21(27)16-28)25(29)12-5-2-6-13-25/h1,3-4,7-10,15,21-22,29H,2,5-6,11-14,16-18,27H2
InChIKeyXHVULMOUPAEUNC-UHFFFAOYSA-N
MW429.00 g/mol
LogP4.73
Rot. Bonds7

About 1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol

1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol (PubChem CID 72748836) has the molecular formula C25H33ClN2O2 and a molecular weight of 429.00 g/mol. Its IUPAC name is 1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
PubChem CID72748836
Molecular FormulaC25H33ClN2O2
Molecular Weight429.00 g/mol
Exact Mass428.22
IUPAC Name1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
SMILESNC1CCN(CC(c2ccc(OCc3ccccc3)c(Cl)c2)C2(O)CCCCC2)C1
InChIInChI=1S/C25H33ClN2O2/c26-23-15-20(9-10-24(23)30-18-19-7-3-1-4-8-19)22(17-28-14-11-21(27)16-28)25(29)12-5-2-6-13-25/h1,3-4,7-10,15,21-22,29H,2,5-6,11-14,16-18,27H2
InChIKeyXHVULMOUPAEUNC-UHFFFAOYSA-N
XLogP4.73
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.00
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
CID 11202867
1-[1-(3-chloro-4-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
CID 11442112
1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
CID 11363941
1-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
CID 72817720
4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid
CID 174506002
1-[2-(3-ethylazepan-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
CID 143036732
1-[1-(3-fluoro-4-phenylmethoxyphenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 68851913
1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol
CID 59701297
1-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol
CID 59701187
[1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid
CID 68867022
1-[1-[4-phenylmethoxy-3-(trifluoromethoxy)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 68855014
tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852906

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol (CID 72748836) is 1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol is NC1CCN(CC(c2ccc(OCc3ccccc3)c(Cl)c2)C2(O)CCCCC2)C1.
What is the InChIKey of 1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol?
The InChIKey is XHVULMOUPAEUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O2/c26-23-15-20(9-10-24(23)30-18-19-7-3-1-4-8-19)22(17-28-14-11-21(27)16-28)25(29)12-5-2-6-13-25/h1,3-4,7-10,15,21-22,29H,2,5-6,11-14,16-18,27H2.
What are the key properties of 1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol?
1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol has a molecular weight of 429.00 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 72748836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).