trans-(1S,2S)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide

C18H25ClN2O2 — CID 95345733

IUPACtrans-(1S,2S)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)NC1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN2O2/c1-13-12-17(13)18(22)20-15-6-8-21(9-7-15)10-11-23-16-4-2-14(19)3-5-16/h2-5,13,15,17H,6-12H2,1H3,(H,20,22)/t13-,17-/m0/s1
InChIKeyXBOXYUICGAQSQN-GUYCJALGSA-N
MW336.86 g/mol
LogP2.96
Rot. Bonds6

About trans-(1S,2S)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 95345733) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is trans-(1S,2S)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID95345733
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Nametrans-(1S,2S)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)NC1CCN(CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN2O2/c1-13-12-17(13)18(22)20-15-6-8-21(9-7-15)10-11-23-16-4-2-14(19)3-5-16/h2-5,13,15,17H,6-12H2,1H3,(H,20,22)/t13-,17-/m0/s1
InChIKeyXBOXYUICGAQSQN-GUYCJALGSA-N
XLogP2.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide
CID 95345732
2-amino-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]acetamide
CID 119891153
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide
CID 18121065
N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-5-methylfuran-2-carboxamide
CID 49447371
(2R)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-hydroxy-2-phenylacetamide
CID 138996283
1-amino-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]cyclohexane-1-carboxamide
CID 119891161
ethyl 1-[2-(4-chlorophenoxy)ethyl]piperidine-4-carboxylate
CID 27186861
N-[[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119927795
methyl 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetate
CID 47014080
N-[1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl]benzamide
CID 33103457
2-amino-N-[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]acetamide;dihydrochloride
CID 119891186
3-amino-N-[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]propanamide;dihydrochloride
CID 119891190

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide (CID 95345733) is trans-(1S,2S)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide is C[C@H]1C[C@@H]1C(=O)NC1CCN(CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of trans-(1S,2S)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is XBOXYUICGAQSQN-GUYCJALGSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-13-12-17(13)18(22)20-15-6-8-21(9-7-15)10-11-23-16-4-2-14(19)3-5-16/h2-5,13,15,17H,6-12H2,1H3,(H,20,22)/t13-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 336.86 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 95345733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).