N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride

C21H26Cl2FNO2 — CID 70789999

IUPACN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride
SMILESCCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(F)cc1.[Cl-].[H+]
InChIInChI=1S/C21H25ClFNO2.ClH/c1-2-25-20-12-16(13-24-18-5-3-4-6-18)11-19(22)21(20)26-14-15-7-9-17(23)10-8-15;/h7-12,18,24H,2-6,13-14H2,1H3;1H
InChIKeyACERPZJMLRCVRF-UHFFFAOYSA-N
MW414.35 g/mol
LogP2.61
Rot. Bonds8

About N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride

N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride (PubChem CID 70789999) has the molecular formula C21H26Cl2FNO2 and a molecular weight of 414.35 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride
PubChem CID70789999
Molecular FormulaC21H26Cl2FNO2
Molecular Weight414.35 g/mol
Exact Mass413.13
IUPAC NameN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride
SMILESCCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(F)cc1.[Cl-].[H+]
InChIInChI=1S/C21H25ClFNO2.ClH/c1-2-25-20-12-16(13-24-18-5-3-4-6-18)11-19(22)21(20)26-14-15-7-9-17(23)10-8-15;/h7-12,18,24H,2-6,13-14H2,1H3;1H
InChIKeyACERPZJMLRCVRF-UHFFFAOYSA-N
XLogP2.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclobutanamine;hydron;chloride
CID 70790004
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydrochloride
CID 11948820
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride
CID 17331560
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopentanamine;hydrochloride
CID 17289730
N-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine
CID 70790014
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine
CID 4720683
N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclopentanamine
CID 4717339
N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17295895
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4716543
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721597
N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride
CID 70789913
3-chloro-N-cyclopentyl-5-ethoxy-4-[(4-fluorophenyl)methoxy]benzamide
CID 70790010

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride (CID 70789999) is N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride is CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(F)cc1.[Cl-].[H+].
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride?
The InChIKey is ACERPZJMLRCVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFNO2.ClH/c1-2-25-20-12-16(13-24-18-5-3-4-6-18)11-19(22)21(20)26-14-15-7-9-17(23)10-8-15;/h7-12,18,24H,2-6,13-14H2,1H3;1H.
What are the key properties of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride?
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride has a molecular weight of 414.35 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride is sourced from PubChem (CID 70789999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).