(5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one

C17H24N3O+ — CID 7279340

IUPAC(5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one
SMILESC[NH+]1CCN(NC2=CC(=O)C[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C17H23N3O/c1-19-7-9-20(10-8-19)18-16-11-15(12-17(21)13-16)14-5-3-2-4-6-14/h2-6,13,15,18H,7-12H2,1H3/p+1/t15-/m1/s1
InChIKeyUKECOJASDLXZDU-OAHLLOKOSA-O
MW286.40 g/mol
LogP0.35
Rot. Bonds3

About (5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one

(5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one (PubChem CID 7279340) has the molecular formula C17H24N3O+ and a molecular weight of 286.40 g/mol. Its IUPAC name is (5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one
PubChem CID7279340
Molecular FormulaC17H24N3O+
Molecular Weight286.40 g/mol
Exact Mass286.19
IUPAC Name(5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one
SMILESC[NH+]1CCN(NC2=CC(=O)C[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C17H23N3O/c1-19-7-9-20(10-8-19)18-16-11-15(12-17(21)13-16)14-5-3-2-4-6-14/h2-6,13,15,18H,7-12H2,1H3/p+1/t15-/m1/s1
InChIKeyUKECOJASDLXZDU-OAHLLOKOSA-O
XLogP0.35
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one
CID 7279343
(5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one
CID 99641197
5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one
CID 168515485
3-(2-aminopropylamino)-5-phenylcyclohex-2-en-1-one
CID 23825460
(5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one
CID 40511472
tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate
CID 878364
N'-[(5R)-3-oxo-5-phenylcyclohexen-1-yl]benzohydrazide
CID 1274909
5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one
CID 2884499
(5R)-3-(2-ethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 869711
(5R)-3-(2-phenoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 1022756
3-(2-phenoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 594957
3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 3975103

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of (5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one (CID 7279340) is (5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for (5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for (5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one is C[NH+]1CCN(NC2=CC(=O)C[C@H](c3ccccc3)C2)CC1.
What is the InChIKey of (5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one?
The InChIKey is UKECOJASDLXZDU-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H23N3O/c1-19-7-9-20(10-8-19)18-16-11-15(12-17(21)13-16)14-5-3-2-4-6-14/h2-6,13,15,18H,7-12H2,1H3/p+1/t15-/m1/s1.
What are the key properties of (5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one?
(5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one has a molecular weight of 286.40 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(4-methylpiperazin-4-ium-1-yl)amino]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 7279340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).