[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone

C20H21ClN2O4 — CID 1147780

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H21ClN2O4/c1-25-17-5-3-15(21)11-16(17)20(24)23-8-6-22(7-9-23)12-14-2-4-18-19(10-14)27-13-26-18/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyLMDQQSUDLUYCGA-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.04
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone (PubChem CID 1147780) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
PubChem CID1147780
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H21ClN2O4/c1-25-17-5-3-15(21)11-16(17)20(24)23-8-6-22(7-9-23)12-14-2-4-18-19(10-14)27-13-26-18/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyLMDQQSUDLUYCGA-UHFFFAOYSA-N
XLogP3.04
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
(4-Benzo[1,3]dioxol-5-ylmethylpiperazin-1-yl)(m-tolyl)methanone
CID 709823
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methoxybenzamide
CID 874389
(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(3,5-dimethyl-phenyl)-methanone
CID 1089296
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl](2-chloro-4-methylphenyl)methanone
CID 2185606
(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(2-chloro-phenyl)-methanone
CID 1147593
N-(1,3-benzodioxol-5-ylmethyl)-3-chlorobenzamide
CID 646891
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-chloro-4-oxo-4H-chromene-2-carboxamide
CID 11546687
N-[2-(1,3-benzodioxol-4-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-2-(2-chlorophenyl)-N-methylacetamide
CID 44358683
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2,4-dihydroxy-N-methylbenzamide
CID 137440587
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone;hydrochloride
CID 16237676
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-(2,6-dimethoxyphenyl)methanone
CID 647808

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone (CID 1147780) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone is COc1ccc(Cl)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
The InChIKey is LMDQQSUDLUYCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-25-17-5-3-15(21)11-16(17)20(24)23-8-6-22(7-9-23)12-14-2-4-18-19(10-14)27-13-26-18/h2-5,10-11H,6-9,12-13H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone has a molecular weight of 388.85 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone is sourced from PubChem (CID 1147780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).