4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate

C35H51N3O12 — CID 145086153

IUPAC4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(=O)N(CCOC(C)C)CCOC(C)C.COC(=O)/C=C/C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H22N2O5.C17H29NO7/c1-24-17(22)7-8-18(23)25-14-16(21)20-11-9-19(10-12-20)13-15-5-3-2-4-6-15;1-13(2)23-10-8-18(9-11-24-14(3)4)15(19)12-25-17(21)7-6-16(20)22-5/h2-8H,9-14H2,1H3;6-7,13-14H,8-12H2,1-5H3/b8-7+;7-6+
InChIKeyKLENBCJBBXWCRR-JAIRJOOHSA-N
MW705.80 g/mol
LogP1.54
Rot. Bonds18

About 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 145086153) has the molecular formula C35H51N3O12 and a molecular weight of 705.80 g/mol. Its IUPAC name is 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID145086153
Molecular FormulaC35H51N3O12
Molecular Weight705.80 g/mol
Exact Mass705.35
IUPAC Name4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(=O)N(CCOC(C)C)CCOC(C)C.COC(=O)/C=C/C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H22N2O5.C17H29NO7/c1-24-17(22)7-8-18(23)25-14-16(21)20-11-9-19(10-12-20)13-15-5-3-2-4-6-15;1-13(2)23-10-8-18(9-11-24-14(3)4)15(19)12-25-17(21)7-6-16(20)22-5/h2-8H,9-14H2,1H3;6-7,13-14H,8-12H2,1-5H3/b8-7+;7-6+
InChIKeyKLENBCJBBXWCRR-JAIRJOOHSA-N
XLogP1.54
TPSA167.52 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.80
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Related Compounds

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(4-hydroxyphenyl)propanoate
CID 54422834
methyl N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 112993880
1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone
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1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
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[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46561441
4-amino-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]pentanamide
CID 120565252
(2R)-2-amino-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]propanamide
CID 119872740
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate
CID 55479261
1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 22264488
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 55475075
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-acetamido-3-phenylprop-2-enoate
CID 55355029
1-(4-benzylpiperazin-1-yl)-2-(cyclopropylmethylamino)ethanone;dihydrochloride
CID 119826750

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate (CID 145086153) is 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(=O)N(CCOC(C)C)CCOC(C)C.COC(=O)/C=C/C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is KLENBCJBBXWCRR-JAIRJOOHSA-N. The full InChI is InChI=1S/C18H22N2O5.C17H29NO7/c1-24-17(22)7-8-18(23)25-14-16(21)20-11-9-19(10-12-20)13-15-5-3-2-4-6-15;1-13(2)23-10-8-18(9-11-24-14(3)4)15(19)12-25-17(21)7-6-16(20)22-5/h2-8H,9-14H2,1H3;6-7,13-14H,8-12H2,1-5H3/b8-7+;7-6+.
What are the key properties of 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 705.80 g/mol, XLogP of 1.54, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 145086153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).