[4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate

C26H34ClN3O4 — CID 67989743

IUPAC[4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
SMILESCNC(=O)CC(C)OC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H34ClN3O4/c1-20(18-24(31)28-2)34-25(32)19-33-17-16-29-12-14-30(15-13-29)26(21-6-4-3-5-7-21)22-8-10-23(27)11-9-22/h3-11,20,26H,12-19H2,1-2H3,(H,28,31)
InChIKeyNTIQEHXNZWUBHW-UHFFFAOYSA-N
MW488.03 g/mol
LogP3.13
Rot. Bonds11

About [4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate

[4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate (PubChem CID 67989743) has the molecular formula C26H34ClN3O4 and a molecular weight of 488.03 g/mol. Its IUPAC name is [4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate.

Molecular Properties

Compound Name[4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
PubChem CID67989743
Molecular FormulaC26H34ClN3O4
Molecular Weight488.03 g/mol
Exact Mass487.22
IUPAC Name[4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
SMILESCNC(=O)CC(C)OC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H34ClN3O4/c1-20(18-24(31)28-2)34-25(32)19-33-17-16-29-12-14-30(15-13-29)26(21-6-4-3-5-7-21)22-8-10-23(27)11-9-22/h3-11,20,26H,12-19H2,1-2H3,(H,28,31)
InChIKeyNTIQEHXNZWUBHW-UHFFFAOYSA-N
XLogP3.13
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
chloro 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 176914942
2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide
CID 121489204
2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride
CID 175673427
1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane
CID 170602345
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
CID 19933782
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 60592622
2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 91435889
(Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
CID 21140422
2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 76968869
(2R)-2-(benzenesulfonamido)pentanedioic acid;methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 69345053
tert-butyl 4-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 159159754

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate?
The IUPAC name of [4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate (CID 67989743) is [4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate.
What is the SMILES notation for [4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate?
The canonical SMILES for [4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate is CNC(=O)CC(C)OC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate?
The InChIKey is NTIQEHXNZWUBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O4/c1-20(18-24(31)28-2)34-25(32)19-33-17-16-29-12-14-30(15-13-29)26(21-6-4-3-5-7-21)22-8-10-23(27)11-9-22/h3-11,20,26H,12-19H2,1-2H3,(H,28,31).
What are the key properties of [4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate?
[4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate has a molecular weight of 488.03 g/mol, XLogP of 3.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)-4-oxobutan-2-yl] 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate is sourced from PubChem (CID 67989743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).