Dimethyl 2-(4-benzylpiperazin-1-yl)succinate

C17H24N2O4 — CID 16422929

IUPACdimethyl 2-(4-benzylpiperazin-1-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)N1CCN(CC1)CC2=CC=CC=C2
InChIInChI=1S/C17H24N2O4/c1-22-16(20)12-15(17(21)23-2)19-10-8-18(9-11-19)13-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3
InChIKeyRRXNDDWYFLJWDW-UHFFFAOYSA-N
MW320.40 g/mol
LogP1.30
Rot. Bonds8

About Dimethyl 2-(4-benzylpiperazin-1-yl)succinate

Dimethyl 2-(4-benzylpiperazin-1-yl)succinate (PubChem CID 16422929) has the molecular formula C17H24N2O4 and a molecular weight of 320.40 g/mol. Its IUPAC name is dimethyl 2-(4-benzylpiperazin-1-yl)butanedioate.

Molecular Properties

Compound NameDimethyl 2-(4-benzylpiperazin-1-yl)succinate
PubChem CID16422929
Molecular FormulaC17H24N2O4
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Namedimethyl 2-(4-benzylpiperazin-1-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)N1CCN(CC1)CC2=CC=CC=C2
InChIInChI=1S/C17H24N2O4/c1-22-16(20)12-15(17(21)23-2)19-10-8-18(9-11-19)13-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3
InChIKeyRRXNDDWYFLJWDW-UHFFFAOYSA-N
XLogP1.30
TPSA59.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity388

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-(4-benzylpiperazin-1-yl)acetate
CID 5060109
Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
Methyl 2-(4-benzhydrylpiperazin-1-yl)acetate
CID 789874
D-Aspartic acid, N-(phenylmethyl)-3-((phenylmethyl)amino)-, (3S)-rel-
CID 108349
1-Piperazineacetic acid, 4-(diphenylmethyl)-, ethyl ester
CID 3045046
2,3-Bis[benzyl(ethoxycarbonyl)amino]butanedioic acid
CID 657674
4-Benzyl-1-(tert-butoxycarbonyl)piperazine-2-carboxylic acid
CID 40787028
methyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate
CID 59732116
Ethyl 2-{4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl}butanoate
CID 16027898
Ethyl 1-benzyl-3-methylaziridine-2-carboxylate
CID 44405739
Methyl 1,4-dibenzylpiperazine-2-carboxylate;hydrochloride
CID 45264773
N,N-Dibenzyl-L-aspartic acid
CID 21141101

Frequently Asked Questions

What is the IUPAC name of Dimethyl 2-(4-benzylpiperazin-1-yl)succinate?
The IUPAC name of Dimethyl 2-(4-benzylpiperazin-1-yl)succinate (CID 16422929) is dimethyl 2-(4-benzylpiperazin-1-yl)butanedioate.
What is the SMILES notation for Dimethyl 2-(4-benzylpiperazin-1-yl)succinate?
The canonical SMILES for Dimethyl 2-(4-benzylpiperazin-1-yl)succinate is COC(=O)CC(C(=O)OC)N1CCN(CC1)CC2=CC=CC=C2.
What is the InChIKey of Dimethyl 2-(4-benzylpiperazin-1-yl)succinate?
The InChIKey is RRXNDDWYFLJWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-22-16(20)12-15(17(21)23-2)19-10-8-18(9-11-19)13-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3.
What are the key properties of Dimethyl 2-(4-benzylpiperazin-1-yl)succinate?
Dimethyl 2-(4-benzylpiperazin-1-yl)succinate has a molecular weight of 320.40 g/mol, XLogP of 1.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl 2-(4-benzylpiperazin-1-yl)succinate is sourced from PubChem (CID 16422929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).