2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide

C42H52Cl2N6O4 — CID 121489204

IUPAC2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide
SMILESNC(=O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1.NC(=O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/2C21H26ClN3O2/c2*22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)25-12-10-24(11-13-25)14-15-27-16-20(23)26/h2*1-9,21H,10-16H2,(H2,23,26)/t2*21-/m10/s1
InChIKeyVPIQBMMYVRGHQC-FUAXNEBDSA-N
MW775.82 g/mol
LogP5.10
Rot. Bonds16

About 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide

2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide (PubChem CID 121489204) has the molecular formula C42H52Cl2N6O4 and a molecular weight of 775.82 g/mol. Its IUPAC name is 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide.

Molecular Properties

Compound Name2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide
PubChem CID121489204
Molecular FormulaC42H52Cl2N6O4
Molecular Weight775.82 g/mol
Exact Mass774.34
IUPAC Name2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide
SMILESNC(=O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1.NC(=O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/2C21H26ClN3O2/c2*22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)25-12-10-24(11-13-25)14-15-27-16-20(23)26/h2*1-9,21H,10-16H2,(H2,23,26)/t2*21-/m10/s1
InChIKeyVPIQBMMYVRGHQC-FUAXNEBDSA-N
XLogP5.10
TPSA117.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.82
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;dihydrochloride
CID 175673427
chloro 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 176914942
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
CID 19933782
2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 76968869
2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetamide
CID 92573658
1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane
CID 170602345
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
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propan-1-amine
CID 174296137
2-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]acetic acid
CID 169450832

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide?
The IUPAC name of 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) is 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide.
What is the SMILES notation for 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide?
The canonical SMILES for 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide is NC(=O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1.NC(=O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide?
The InChIKey is VPIQBMMYVRGHQC-FUAXNEBDSA-N. The full InChI is InChI=1S/2C21H26ClN3O2/c2*22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)25-12-10-24(11-13-25)14-15-27-16-20(23)26/h2*1-9,21H,10-16H2,(H2,23,26)/t2*21-/m10/s1.
What are the key properties of 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide?
2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide has a molecular weight of 775.82 g/mol, XLogP of 5.10, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide;2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetamide is sourced from PubChem (CID 121489204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).