2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide

C17H31N3O2 — CID 97062086

IUPAC2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide
SMILESCN1CCN(C[C@H](O)CN(C)C(=O)CC2=CCCCC2)CC1
InChIInChI=1S/C17H31N3O2/c1-18-8-10-20(11-9-18)14-16(21)13-19(2)17(22)12-15-6-4-3-5-7-15/h6,16,21H,3-5,7-14H2,1-2H3/t16-/m1/s1
InChIKeyKEAIFESUPWMBPB-MRXNPFEDSA-N
MW309.45 g/mol
LogP0.94
Rot. Bonds6

About 2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide

2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide (PubChem CID 97062086) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide
PubChem CID97062086
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide
SMILESCN1CCN(C[C@H](O)CN(C)C(=O)CC2=CCCCC2)CC1
InChIInChI=1S/C17H31N3O2/c1-18-8-10-20(11-9-18)14-16(21)13-19(2)17(22)12-15-6-4-3-5-7-15/h6,16,21H,3-5,7-14H2,1-2H3/t16-/m1/s1
InChIKeyKEAIFESUPWMBPB-MRXNPFEDSA-N
XLogP0.94
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Hydroxypiperidin-1-yl)-4-(2,4,5-trimethylcyclohexa-1,4-dien-1-yl)butan-1-one
CID 90904324
(Z)-1-[4-(2,3-dihydroxypropyl)piperazin-1-yl]octadec-9-en-1-one
CID 146264993
(3R*,4R*)-1-(1-cyclohexen-1-ylacetyl)-4-(4-methyl-1-piperazinyl)-3-piperidinol
CID 29256292
N-butyl-2-(cyclohexen-1-yl)-N-(2-hydroxyethyl)acetamide
CID 55212761
2-(Cyclohexen-1-yl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 55213150
2-(cyclohexen-1-yl)-N-ethyl-N-(2-hydroxyethyl)acetamide
CID 63562697
2-(cyclohexen-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 63562698
2-(cyclohexen-1-yl)-N-(2-hydroxyethyl)-N-propylacetamide
CID 63563280
2-(cyclohexen-1-yl)-N-(2-hydroxypropyl)-N-methylacetamide
CID 63563841
2-(Cyclohexen-1-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 63565178
2-(Cyclohexen-1-yl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 63565360
2-(Cyclohexen-1-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 63565361

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide (CID 97062086) is 2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide is CN1CCN(C[C@H](O)CN(C)C(=O)CC2=CCCCC2)CC1.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide?
The InChIKey is KEAIFESUPWMBPB-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-18-8-10-20(11-9-18)14-16(21)13-19(2)17(22)12-15-6-4-3-5-7-15/h6,16,21H,3-5,7-14H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide?
2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide has a molecular weight of 309.45 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylacetamide is sourced from PubChem (CID 97062086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).