1-[2-amino-4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2,4-dimethylpiperidin-1-yl]ethanone

C23H35N3O — CID 159642761

IUPAC1-[2-amino-4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2,4-dimethylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C)(c2ccc(N)c(C3=CCC(C)(C)CC3)c2)CC1(C)N
InChIInChI=1S/C23H35N3O/c1-16(27)26-13-12-22(4,15-23(26,5)25)18-6-7-20(24)19(14-18)17-8-10-21(2,3)11-9-17/h6-8,14H,9-13,15,24-25H2,1-5H3
InChIKeyARYZOZRFSPATIP-UHFFFAOYSA-N
MW369.55 g/mol
LogP4.44
Rot. Bonds2

About 1-[2-amino-4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2,4-dimethylpiperidin-1-yl]ethanone

1-[2-amino-4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2,4-dimethylpiperidin-1-yl]ethanone (PubChem CID 159642761) has the molecular formula C23H35N3O and a molecular weight of 369.55 g/mol. Its IUPAC name is 1-[2-amino-4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2,4-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2,4-dimethylpiperidin-1-yl]ethanone
PubChem CID159642761
Molecular FormulaC23H35N3O
Molecular Weight369.55 g/mol
Exact Mass369.28
IUPAC Name1-[2-amino-4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2,4-dimethylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C)(c2ccc(N)c(C3=CCC(C)(C)CC3)c2)CC1(C)N
InChIInChI=1S/C23H35N3O/c1-16(27)26-13-12-22(4,15-23(26,5)25)18-6-7-20(24)19(14-18)17-8-10-21(2,3)11-9-17/h6-8,14H,9-13,15,24-25H2,1-5H3
InChIKeyARYZOZRFSPATIP-UHFFFAOYSA-N
XLogP4.44
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
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-[2-amino-4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2,4-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[2-amino-4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2,4-dimethylpiperidin-1-yl]ethanone (CID 159642761) is 1-[2-amino-4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2,4-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-amino-4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2,4-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[2-amino-4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2,4-dimethylpiperidin-1-yl]ethanone is CC(=O)N1CCC(C)(c2ccc(N)c(C3=CCC(C)(C)CC3)c2)CC1(C)N.
What is the InChIKey of 1-[2-amino-4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2,4-dimethylpiperidin-1-yl]ethanone?
The InChIKey is ARYZOZRFSPATIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O/c1-16(27)26-13-12-22(4,15-23(26,5)25)18-6-7-20(24)19(14-18)17-8-10-21(2,3)11-9-17/h6-8,14H,9-13,15,24-25H2,1-5H3.
What are the key properties of 1-[2-amino-4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2,4-dimethylpiperidin-1-yl]ethanone?
1-[2-amino-4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2,4-dimethylpiperidin-1-yl]ethanone has a molecular weight of 369.55 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2,4-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 159642761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).