1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine

C18H27ClN2O — CID 77095203

IUPAC1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine
SMILESCCOc1ccc(CN2CCC(N3CCCCC3)C2)cc1Cl
InChIInChI=1S/C18H27ClN2O/c1-2-22-18-7-6-15(12-17(18)19)13-20-11-8-16(14-20)21-9-4-3-5-10-21/h6-7,12,16H,2-5,8-11,13-14H2,1H3
InChIKeyWJHWMPIEJMYESD-UHFFFAOYSA-N
MW322.88 g/mol
LogP3.80
Rot. Bonds5

About 1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine

1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine (PubChem CID 77095203) has the molecular formula C18H27ClN2O and a molecular weight of 322.88 g/mol. Its IUPAC name is 1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine.

Molecular Properties

Compound Name1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine
PubChem CID77095203
Molecular FormulaC18H27ClN2O
Molecular Weight322.88 g/mol
Exact Mass322.18
IUPAC Name1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine
SMILESCCOc1ccc(CN2CCC(N3CCCCC3)C2)cc1Cl
InChIInChI=1S/C18H27ClN2O/c1-2-22-18-7-6-15(12-17(18)19)13-20-11-8-16(14-20)21-9-4-3-5-10-21/h6-7,12,16H,2-5,8-11,13-14H2,1H3
InChIKeyWJHWMPIEJMYESD-UHFFFAOYSA-N
XLogP3.80
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol
CID 25454792
2-[2-chloro-4-[(3-piperidin-1-ylazetidin-1-yl)methyl]phenoxy]acetamide
CID 77097712
1-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]piperidine
CID 55159178
3-[(3-chloro-4-ethoxyphenyl)methyl]-1-propylpiperidin-4-ol
CID 110538030
1-ethyl-5-[[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]methyl]indole
CID 99938175
2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 106788215
2-chloro-4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]phenol
CID 82979175
1-[1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967766
2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 115557190
2-bromo-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82980206
(9aR)-2-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 97157855
N-methyl-1-[3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 63167107

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine?
The IUPAC name of 1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine (CID 77095203) is 1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine.
What is the SMILES notation for 1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine?
The canonical SMILES for 1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine is CCOc1ccc(CN2CCC(N3CCCCC3)C2)cc1Cl.
What is the InChIKey of 1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine?
The InChIKey is WJHWMPIEJMYESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O/c1-2-22-18-7-6-15(12-17(18)19)13-20-11-8-16(14-20)21-9-4-3-5-10-21/h6-7,12,16H,2-5,8-11,13-14H2,1H3.
What are the key properties of 1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine?
1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine has a molecular weight of 322.88 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine is sourced from PubChem (CID 77095203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).