2-methyl-1-[(3S)-3-(2-methyl-4-phenylmethoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one

C27H34N2O2 — CID 129211909

IUPAC2-methyl-1-[(3S)-3-(2-methyl-4-phenylmethoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one
SMILESC=CCC(C)(CC=C)C(=O)N1CCN[C@@H](c2ccc(OCc3ccccc3)cc2C)C1
InChIInChI=1S/C27H34N2O2/c1-5-14-27(4,15-6-2)26(30)29-17-16-28-25(19-29)24-13-12-23(18-21(24)3)31-20-22-10-8-7-9-11-22/h5-13,18,25,28H,1-2,14-17,19-20H2,3-4H3/t25-/m1/s1
InChIKeyPLHQUKOJIXYIQF-RUZDIDTESA-N
MW418.58 g/mol
LogP5.21
Rot. Bonds9

About 2-methyl-1-[(3S)-3-(2-methyl-4-phenylmethoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one

2-methyl-1-[(3S)-3-(2-methyl-4-phenylmethoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one (PubChem CID 129211909) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-methyl-1-[(3S)-3-(2-methyl-4-phenylmethoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[(3S)-3-(2-methyl-4-phenylmethoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one
PubChem CID129211909
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name2-methyl-1-[(3S)-3-(2-methyl-4-phenylmethoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one
SMILESC=CCC(C)(CC=C)C(=O)N1CCN[C@@H](c2ccc(OCc3ccccc3)cc2C)C1
InChIInChI=1S/C27H34N2O2/c1-5-14-27(4,15-6-2)26(30)29-17-16-28-25(19-29)24-13-12-23(18-21(24)3)31-20-22-10-8-7-9-11-22/h5-13,18,25,28H,1-2,14-17,19-20H2,3-4H3/t25-/m1/s1
InChIKeyPLHQUKOJIXYIQF-RUZDIDTESA-N
XLogP5.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-methoxy-2-methylphenyl)piperazin-1-yl]butan-1-one
CID 129211895
tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
CID 129211811
2-[3-[(2-methylphenyl)methoxy]phenyl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119576623
2-methyl-2-(4-phenylmethoxyphenyl)pent-4-enoic acid
CID 21347999
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
5-phenylmethoxy-2-[(2R)-pyrrolidin-2-yl]phenol
CID 171196134
5-phenylmethoxy-2-[(2S)-pyrrolidin-2-yl]phenol
CID 171196544
N-(2-methyl-5-phenylmethoxyphenyl)-1-prop-2-enoylazetidine-3-carboxamide
CID 166420523
ethyl 3-phenylpiperazine-1-carboxylate
CID 2771740
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
cyclopropyl-(2-methyl-4-phenylmethoxyphenyl)methanone
CID 82553608
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3S)-3-(2-methyl-4-phenylmethoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one?
The IUPAC name of 2-methyl-1-[(3S)-3-(2-methyl-4-phenylmethoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one (CID 129211909) is 2-methyl-1-[(3S)-3-(2-methyl-4-phenylmethoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one.
What is the SMILES notation for 2-methyl-1-[(3S)-3-(2-methyl-4-phenylmethoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one?
The canonical SMILES for 2-methyl-1-[(3S)-3-(2-methyl-4-phenylmethoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one is C=CCC(C)(CC=C)C(=O)N1CCN[C@@H](c2ccc(OCc3ccccc3)cc2C)C1.
What is the InChIKey of 2-methyl-1-[(3S)-3-(2-methyl-4-phenylmethoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one?
The InChIKey is PLHQUKOJIXYIQF-RUZDIDTESA-N. The full InChI is InChI=1S/C27H34N2O2/c1-5-14-27(4,15-6-2)26(30)29-17-16-28-25(19-29)24-13-12-23(18-21(24)3)31-20-22-10-8-7-9-11-22/h5-13,18,25,28H,1-2,14-17,19-20H2,3-4H3/t25-/m1/s1.
What are the key properties of 2-methyl-1-[(3S)-3-(2-methyl-4-phenylmethoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one?
2-methyl-1-[(3S)-3-(2-methyl-4-phenylmethoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one has a molecular weight of 418.58 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3S)-3-(2-methyl-4-phenylmethoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one is sourced from PubChem (CID 129211909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).