1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone

C21H31N3O — CID 68505177

IUPAC1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(c2ccc(N)c(C3=CCCCC3)c2)CC1
InChIInChI=1S/C21H31N3O/c1-23(2)15-21(25)24-12-10-16(11-13-24)18-8-9-20(22)19(14-18)17-6-4-3-5-7-17/h6,8-9,14,16H,3-5,7,10-13,15,22H2,1-2H3
InChIKeyCLEIDFUPZUOMRS-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.49
Rot. Bonds4

About 1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone

1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 68505177) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID68505177
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(c2ccc(N)c(C3=CCCCC3)c2)CC1
InChIInChI=1S/C21H31N3O/c1-23(2)15-21(25)24-12-10-16(11-13-24)18-8-9-20(22)19(14-18)17-6-4-3-5-7-17/h6,8-9,14,16H,3-5,7,10-13,15,22H2,1-2H3
InChIKeyCLEIDFUPZUOMRS-UHFFFAOYSA-N
XLogP3.49
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 68505177) is 1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC(c2ccc(N)c(C3=CCCCC3)c2)CC1.
What is the InChIKey of 1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is CLEIDFUPZUOMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-23(2)15-21(25)24-12-10-16(11-13-24)18-8-9-20(22)19(14-18)17-6-4-3-5-7-17/h6,8-9,14,16H,3-5,7,10-13,15,22H2,1-2H3.
What are the key properties of 1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 341.50 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 68505177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).