1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone

C19H27ClN2O — CID 58458387

IUPAC1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone
SMILESC=C(C(C)C)[C@H](CN1CCN(C(C)=O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O/c1-14(2)15(3)19(17-5-7-18(20)8-6-17)13-21-9-11-22(12-10-21)16(4)23/h5-8,14,19H,3,9-13H2,1-2,4H3/t19-/m0/s1
InChIKeyKFSIVBOJEVWRTE-IBGZPJMESA-N
MW334.89 g/mol
LogP3.80
Rot. Bonds5

About 1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone

1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone (PubChem CID 58458387) has the molecular formula C19H27ClN2O and a molecular weight of 334.89 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone
PubChem CID58458387
Molecular FormulaC19H27ClN2O
Molecular Weight334.89 g/mol
Exact Mass334.18
IUPAC Name1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone
SMILESC=C(C(C)C)[C@H](CN1CCN(C(C)=O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O/c1-14(2)15(3)19(17-5-7-18(20)8-6-17)13-21-9-11-22(12-10-21)16(4)23/h5-8,14,19H,3,9-13H2,1-2,4H3/t19-/m0/s1
InChIKeyKFSIVBOJEVWRTE-IBGZPJMESA-N
XLogP3.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperidin-4-ol
CID 58458342
1-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperidin-4-ol
CID 58458138
1-[(2R)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]azetidin-3-amine
CID 66767419
3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one
CID 77427140
2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one
CID 59670883
(3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one
CID 71123868
(3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one
CID 66767699
(2R)-1-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-1-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpentan-3-one;2-[[(2S)-2-(4-chlorophenyl)-4-methyl-3-oxopentyl]amino]-N-methylacetamide
CID 162072273
(2R)-1-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-1-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-4-methyl-1-(4-methylpiperidin-1-yl)pentan-3-one;(2R)-2-(4-chlorophenyl)-4-methyl-1-(4-methylpiperidin-1-yl)pentan-3-one;(2R)-2-(4-chlorophenyl)-4-methyl-1-morpholin-4-ylpentan-3-one;(2R)-2-(4-chlorophenyl)-4-methyl-1-(4-propan-2-ylpiperazin-1-yl)pentan-3-one
CID 161350586
3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane
CID 143606919
1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine
CID 66767092
(2R)-2-(4-chlorophenyl)-1-(4-fluoropiperidin-1-yl)-4-methylpentan-3-one
CID 59670872

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone (CID 58458387) is 1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone is C=C(C(C)C)[C@H](CN1CCN(C(C)=O)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone?
The InChIKey is KFSIVBOJEVWRTE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H27ClN2O/c1-14(2)15(3)19(17-5-7-18(20)8-6-17)13-21-9-11-22(12-10-21)16(4)23/h5-8,14,19H,3,9-13H2,1-2,4H3/t19-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone?
1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone has a molecular weight of 334.89 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58458387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).