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

C18H25ClN2O4 — CID 51151969

IUPAC(3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(CC3CCCO3)CC2)cc(Cl)c1OC
InChIInChI=1S/C18H25ClN2O4/c1-23-16-11-13(10-15(19)17(16)24-2)18(22)21-7-5-20(6-8-21)12-14-4-3-9-25-14/h10-11,14H,3-9,12H2,1-2H3
InChIKeyXHGRUKGZDOBCBJ-UHFFFAOYSA-N
MW368.86 g/mol
LogP2.29
Rot. Bonds5

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

(3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 51151969) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is (3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID51151969
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name(3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(CC3CCCO3)CC2)cc(Cl)c1OC
InChIInChI=1S/C18H25ClN2O4/c1-23-16-11-13(10-15(19)17(16)24-2)18(22)21-7-5-20(6-8-21)12-14-4-3-9-25-14/h10-11,14H,3-9,12H2,1-2H3
InChIKeyXHGRUKGZDOBCBJ-UHFFFAOYSA-N
XLogP2.29
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-chloro-6-methoxy-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenoxy]acetamide
CID 55494400
3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 75618251
(4-cyclopentyloxy-3-methoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55979698
N-(4-chloro-2,5-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105519
(3-chlorophenyl)-[2-[[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 42861839
(3-chloro-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957621
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
N-[[(2R)-oxolan-2-yl]methyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide
CID 126025662
[4-[[4-(2-hydroxy-3-morpholin-4-ylpropyl)morpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 42862306
[4-[[4-(furan-3-ylmethyl)morpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46060338
(3-fluorophenyl)-[(2R)-2-[[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 92988161
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55338031

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone (CID 51151969) is (3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(CC3CCCO3)CC2)cc(Cl)c1OC.
What is the InChIKey of (3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is XHGRUKGZDOBCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-23-16-11-13(10-15(19)17(16)24-2)18(22)21-7-5-20(6-8-21)12-14-4-3-9-25-14/h10-11,14H,3-9,12H2,1-2H3.
What are the key properties of (3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
(3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 368.86 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4,5-dimethoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 51151969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).