1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one

C21H30ClN3O3 — CID 55740316

IUPAC1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)CN2CCCCCCC2=O)CC1
InChIInChI=1S/C21H30ClN3O3/c1-28-19-8-7-18(22)14-17(19)15-23-10-12-24(13-11-23)21(27)16-25-9-5-3-2-4-6-20(25)26/h7-8,14H,2-6,9-13,15-16H2,1H3
InChIKeyPTYMDMOOEUOBPI-UHFFFAOYSA-N
MW407.94 g/mol
LogP2.79
Rot. Bonds5

About 1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one

1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one (PubChem CID 55740316) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is 1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one.

Molecular Properties

Compound Name1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one
PubChem CID55740316
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Name1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)CN2CCCCCCC2=O)CC1
InChIInChI=1S/C21H30ClN3O3/c1-28-19-8-7-18(22)14-17(19)15-23-10-12-24(13-11-23)21(27)16-25-9-5-3-2-4-6-20(25)26/h7-8,14H,2-6,9-13,15-16H2,1H3
InChIKeyPTYMDMOOEUOBPI-UHFFFAOYSA-N
XLogP2.79
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one with MolForge

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Related Compounds

2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 55409153
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 55588565
(7S)-7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1-carbonyl]azepan-2-one
CID 129402907
3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119843729
1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one
CID 55886637
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 47010572
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120632580
1-[(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 9443435
1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-2-one
CID 110689775
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7728030
(2S)-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 95605150
(2R)-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 95605149

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one?
The IUPAC name of 1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one (CID 55740316) is 1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one.
What is the SMILES notation for 1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one?
The canonical SMILES for 1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one is COc1ccc(Cl)cc1CN1CCN(C(=O)CN2CCCCCCC2=O)CC1.
What is the InChIKey of 1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one?
The InChIKey is PTYMDMOOEUOBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-28-19-8-7-18(22)14-17(19)15-23-10-12-24(13-11-23)21(27)16-25-9-5-3-2-4-6-20(25)26/h7-8,14H,2-6,9-13,15-16H2,1H3.
What are the key properties of 1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one?
1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one has a molecular weight of 407.94 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one is sourced from PubChem (CID 55740316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).