[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone

C24H29ClN2O3 — CID 112822226

IUPAC[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1
InChIInChI=1S/C24H29ClN2O3/c1-29-22-8-7-21(25)17-19(22)18-26-11-13-27(14-12-26)23(28)24(9-15-30-16-10-24)20-5-3-2-4-6-20/h2-8,17H,9-16,18H2,1H3
InChIKeyHJDQQJNWCGNBRF-UHFFFAOYSA-N
MW428.96 g/mol
LogP3.74
Rot. Bonds5

About [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone

[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone (PubChem CID 112822226) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
PubChem CID112822226
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
SMILESCOc1ccc(Cl)cc1CN1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1
InChIInChI=1S/C24H29ClN2O3/c1-29-22-8-7-21(25)17-19(22)18-26-11-13-27(14-12-26)23(28)24(9-15-30-16-10-24)20-5-3-2-4-6-20/h2-8,17H,9-16,18H2,1H3
InChIKeyHJDQQJNWCGNBRF-UHFFFAOYSA-N
XLogP3.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine chloride
CID 53351457
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine;hydrochloride
CID 16682270
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120641411
N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-4-phenyloxane-4-carboxamide
CID 55979610
(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
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 47010572
[4-(3-chlorophenyl)oxan-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 60564252
(4-phenyloxan-4-yl)-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 90571537
3-amino-1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119843729

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone?
The IUPAC name of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone (CID 112822226) is [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone.
What is the SMILES notation for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone?
The canonical SMILES for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone is COc1ccc(Cl)cc1CN1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1.
What is the InChIKey of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone?
The InChIKey is HJDQQJNWCGNBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-29-22-8-7-21(25)17-19(22)18-26-11-13-27(14-12-26)23(28)24(9-15-30-16-10-24)20-5-3-2-4-6-20/h2-8,17H,9-16,18H2,1H3.
What are the key properties of [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone?
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone has a molecular weight of 428.96 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-phenyloxan-4-yl)methanone is sourced from PubChem (CID 112822226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).