methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate

C22H25ClN2O2 — CID 66918015

IUPACmethyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate
SMILESCOC(=O)/C=C/CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClN2O2/c1-27-21(26)8-5-13-24-14-16-25(17-15-24)22(18-6-3-2-4-7-18)19-9-11-20(23)12-10-19/h2-12,22H,13-17H2,1H3/b8-5+
InChIKeyGQKYKFHZBZETNJ-VMPITWQZSA-N
MW384.91 g/mol
LogP3.78
Rot. Bonds6

About methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate

methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate (PubChem CID 66918015) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate
PubChem CID66918015
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Namemethyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate
SMILESCOC(=O)/C=C/CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClN2O2/c1-27-21(26)8-5-13-24-14-16-25(17-15-24)22(18-6-3-2-4-7-18)19-9-11-20(23)12-10-19/h2-12,22H,13-17H2,1H3/b8-5+
InChIKeyGQKYKFHZBZETNJ-VMPITWQZSA-N
XLogP3.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol
CID 66918222
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
1-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]propan-2-one
CID 58692302
2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetamide
CID 92573658
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
2-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]acetic acid
CID 169450832
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
(Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
CID 21140422
ethyl 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]butanoate
CID 54551430
1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
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
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate
CID 54333887

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate (CID 66918015) is methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate is COC(=O)/C=C/CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate?
The InChIKey is GQKYKFHZBZETNJ-VMPITWQZSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-27-21(26)8-5-13-24-14-16-25(17-15-24)22(18-6-3-2-4-7-18)19-9-11-20(23)12-10-19/h2-12,22H,13-17H2,1H3/b8-5+.
What are the key properties of methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate?
methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate has a molecular weight of 384.91 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate is sourced from PubChem (CID 66918015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).