(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone

C21H22Cl2N2O5 — CID 55556525

IUPAC(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H22Cl2N2O5/c1-28-17-10-14(11-18(29-2)19(17)30-3)21(27)25-6-4-24(5-7-25)20(26)13-8-15(22)12-16(23)9-13/h8-12H,4-7H2,1-3H3
InChIKeyOHIDBJOYPGDXPD-UHFFFAOYSA-N
MW453.32 g/mol
LogP3.62
Rot. Bonds5

About (3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone

(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone (PubChem CID 55556525) has the molecular formula C21H22Cl2N2O5 and a molecular weight of 453.32 g/mol. Its IUPAC name is (3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
PubChem CID55556525
Molecular FormulaC21H22Cl2N2O5
Molecular Weight453.32 g/mol
Exact Mass452.09
IUPAC Name(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H22Cl2N2O5/c1-28-17-10-14(11-18(29-2)19(17)30-3)21(27)25-6-4-24(5-7-25)20(26)13-8-15(22)12-16(23)9-13/h8-12H,4-7H2,1-3H3
InChIKeyOHIDBJOYPGDXPD-UHFFFAOYSA-N
XLogP3.62
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110708525
(4-methylsulfonylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1148012
(2-methoxyphenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1072088
[4-(3-chloro-4,5-dimethoxybenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 55586732
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 80656388
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796841
cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797012
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 134063116
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone (CID 55556525) is (3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc(OC)c1OC.
What is the InChIKey of (3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone?
The InChIKey is OHIDBJOYPGDXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5/c1-28-17-10-14(11-18(29-2)19(17)30-3)21(27)25-6-4-24(5-7-25)20(26)13-8-15(22)12-16(23)9-13/h8-12H,4-7H2,1-3H3.
What are the key properties of (3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone?
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone has a molecular weight of 453.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55556525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).