azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone

C21H30N2O3 — CID 134029936

IUPACazepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
SMILESCOCc1cccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c1
InChIInChI=1S/C21H30N2O3/c1-26-16-17-7-6-8-19(15-17)21(25)23-13-9-18(10-14-23)20(24)22-11-4-2-3-5-12-22/h6-8,15,18H,2-5,9-14,16H2,1H3
InChIKeyHUIKVBHLYZEUBW-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.09
Rot. Bonds4

About azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone

azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone (PubChem CID 134029936) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
PubChem CID134029936
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nameazepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
SMILESCOCc1cccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c1
InChIInChI=1S/C21H30N2O3/c1-26-16-17-7-6-8-19(15-17)21(25)23-13-9-18(10-14-23)20(24)22-11-4-2-3-5-12-22/h6-8,15,18H,2-5,9-14,16H2,1H3
InChIKeyHUIKVBHLYZEUBW-UHFFFAOYSA-N
XLogP3.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[1-[4-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
CID 134029877
[1-[3-(methoxymethyl)benzoyl]piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 51098117
2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
CID 129342522
[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036
[(3R)-3-aminopyrrolidin-1-yl]-[3-(methoxymethyl)phenyl]methanone;hydrochloride
CID 119413252
[4-(diethylaminomethyl)piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 51082943
[3-(methoxymethyl)phenyl]-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 125171560
azepan-1-yl-[1-[3-(2-methylpropoxy)benzoyl]piperidin-4-yl]methanone
CID 134029931
cyclopropyl-[4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 70726280
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(methoxymethyl)phenyl]methanone
CID 119639155
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 124686638
azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone (CID 134029936) is azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone is COCc1cccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c1.
What is the InChIKey of azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone?
The InChIKey is HUIKVBHLYZEUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-26-16-17-7-6-8-19(15-17)21(25)23-13-9-18(10-14-23)20(24)22-11-4-2-3-5-12-22/h6-8,15,18H,2-5,9-14,16H2,1H3.
What are the key properties of azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone has a molecular weight of 358.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone is sourced from PubChem (CID 134029936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).