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

C19H23ClN2O3S — CID 31327621

IUPAC(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESCCOc1c(Cl)cc(C(=O)N2CCN(Cc3cccs3)CC2)cc1OC
InChIInChI=1S/C19H23ClN2O3S/c1-3-25-18-16(20)11-14(12-17(18)24-2)19(23)22-8-6-21(7-9-22)13-15-5-4-10-26-15/h4-5,10-12H,3,6-9,13H2,1-2H3
InChIKeyIAETVFUGEOTRJQ-UHFFFAOYSA-N
MW394.92 g/mol
LogP3.77
Rot. Bonds6

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

(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 31327621) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID31327621
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESCCOc1c(Cl)cc(C(=O)N2CCN(Cc3cccs3)CC2)cc1OC
InChIInChI=1S/C19H23ClN2O3S/c1-3-25-18-16(20)11-14(12-17(18)24-2)19(23)22-8-6-21(7-9-22)13-15-5-4-10-26-15/h4-5,10-12H,3,6-9,13H2,1-2H3
InChIKeyIAETVFUGEOTRJQ-UHFFFAOYSA-N
XLogP3.77
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(4-ethoxy-3-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 78801509
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
N-[1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 33168370
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30125627
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 78768166
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 17476571
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 26865865
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 42318884
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199641
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 46448602
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (CID 31327621) is (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is CCOc1c(Cl)cc(C(=O)N2CCN(Cc3cccs3)CC2)cc1OC.
What is the InChIKey of (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is IAETVFUGEOTRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c1-3-25-18-16(20)11-14(12-17(18)24-2)19(23)22-8-6-21(7-9-22)13-15-5-4-10-26-15/h4-5,10-12H,3,6-9,13H2,1-2H3.
What are the key properties of (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 394.92 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 31327621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).