[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone

C23H36N2O2 — CID 17013777

IUPAC[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)N2CCCCC2CCN2CCCCCC2)cc1
InChIInChI=1S/C23H36N2O2/c1-2-19-27-22-12-10-20(11-13-22)23(26)25-17-8-5-9-21(25)14-18-24-15-6-3-4-7-16-24/h10-13,21H,2-9,14-19H2,1H3
InChIKeyBLRLMIHADJKURY-UHFFFAOYSA-N
MW372.55 g/mol
LogP4.74
Rot. Bonds7

About [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone

[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone (PubChem CID 17013777) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone.

Molecular Properties

Compound Name[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone
PubChem CID17013777
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Name[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)N2CCCCC2CCN2CCCCCC2)cc1
InChIInChI=1S/C23H36N2O2/c1-2-19-27-22-12-10-20(11-13-22)23(26)25-17-8-5-9-21(25)14-18-24-15-6-3-4-7-16-24/h10-13,21H,2-9,14-19H2,1H3
InChIKeyBLRLMIHADJKURY-UHFFFAOYSA-N
XLogP4.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]-(3-propoxyphenyl)methanone
CID 40776096
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 23607119
[(2S)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 29348390
(4-bromophenyl)-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 17011291
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
phenyl-[(2S)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776058
phenyl-[(2S)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 29348343
(3,4-dimethoxyphenyl)-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 53193381
phenyl-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone;hydrochloride
CID 52984889
pyridin-4-yl-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 95111669
cyclopentyl-[4-(4-propoxybenzoyl)piperazin-1-yl]methanone
CID 110801609
(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486913

Frequently Asked Questions

What is the IUPAC name of [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone?
The IUPAC name of [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone (CID 17013777) is [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone.
What is the SMILES notation for [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone?
The canonical SMILES for [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone is CCCOc1ccc(C(=O)N2CCCCC2CCN2CCCCCC2)cc1.
What is the InChIKey of [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone?
The InChIKey is BLRLMIHADJKURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-2-19-27-22-12-10-20(11-13-22)23(26)25-17-8-5-9-21(25)14-18-24-15-6-3-4-7-16-24/h10-13,21H,2-9,14-19H2,1H3.
What are the key properties of [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone?
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone has a molecular weight of 372.55 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(4-propoxyphenyl)methanone is sourced from PubChem (CID 17013777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).