3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid

C19H18Cl2N2O3 — CID 122028664

IUPAC3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)c1
InChIInChI=1S/C19H18Cl2N2O3/c20-16-9-15(10-17(21)11-16)18(24)23-6-4-22(5-7-23)12-13-2-1-3-14(8-13)19(25)26/h1-3,8-11H,4-7,12H2,(H,25,26)
InChIKeyMNEDCBTYUUPEKH-UHFFFAOYSA-N
MW393.27 g/mol
LogP3.65
Rot. Bonds4

About 3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid

3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 122028664) has the molecular formula C19H18Cl2N2O3 and a molecular weight of 393.27 g/mol. Its IUPAC name is 3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID122028664
Molecular FormulaC19H18Cl2N2O3
Molecular Weight393.27 g/mol
Exact Mass392.07
IUPAC Name3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)c1
InChIInChI=1S/C19H18Cl2N2O3/c20-16-9-15(10-17(21)11-16)18(24)23-6-4-22(5-7-23)12-13-2-1-3-14(8-13)19(25)26/h1-3,8-11H,4-7,12H2,(H,25,26)
InChIKeyMNEDCBTYUUPEKH-UHFFFAOYSA-N
XLogP3.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
[4-[2-(3-chlorophenyl)ethyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 134120763
(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366065
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
(3,5-dichlorophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756291
(3-bromophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325535
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 31619646

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid (CID 122028664) is 3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)c1.
What is the InChIKey of 3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is MNEDCBTYUUPEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3/c20-16-9-15(10-17(21)11-16)18(24)23-6-4-22(5-7-23)12-13-2-1-3-14(8-13)19(25)26/h1-3,8-11H,4-7,12H2,(H,25,26).
What are the key properties of 3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid?
3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 393.27 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122028664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).