2-[1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-4-yl]-2-methylpropanoic acid

C17H31N3O2 — CID 145197979

IUPAC2-[1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C)/C(N)=C/C=C(\N)N1CCC(C(C)(C)C(=O)O)CC1
InChIInChI=1S/C17H31N3O2/c1-16(2,3)13(18)6-7-14(19)20-10-8-12(9-11-20)17(4,5)15(21)22/h6-7,12H,8-11,18-19H2,1-5H3,(H,21,22)/b13-6-,14-7+
InChIKeyDFHRPTVEKOTGTJ-SBLPDQQFSA-N
MW309.45 g/mol
LogP2.50
Rot. Bonds4

About 2-[1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-4-yl]-2-methylpropanoic acid

2-[1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-4-yl]-2-methylpropanoic acid (PubChem CID 145197979) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-[1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-4-yl]-2-methylpropanoic acid
PubChem CID145197979
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name2-[1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C)/C(N)=C/C=C(\N)N1CCC(C(C)(C)C(=O)O)CC1
InChIInChI=1S/C17H31N3O2/c1-16(2,3)13(18)6-7-14(19)20-10-8-12(9-11-20)17(4,5)15(21)22/h6-7,12H,8-11,18-19H2,1-5H3,(H,21,22)/b13-6-,14-7+
InChIKeyDFHRPTVEKOTGTJ-SBLPDQQFSA-N
XLogP2.50
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-4-yl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-4-yl]-2-methylpropanoic acid (CID 145197979) is 2-[1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-4-yl]-2-methylpropanoic acid is CC(C)(C)/C(N)=C/C=C(\N)N1CCC(C(C)(C)C(=O)O)CC1.
What is the InChIKey of 2-[1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-4-yl]-2-methylpropanoic acid?
The InChIKey is DFHRPTVEKOTGTJ-SBLPDQQFSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-16(2,3)13(18)6-7-14(19)20-10-8-12(9-11-20)17(4,5)15(21)22/h6-7,12H,8-11,18-19H2,1-5H3,(H,21,22)/b13-6-,14-7+.
What are the key properties of 2-[1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-4-yl]-2-methylpropanoic acid?
2-[1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-4-yl]-2-methylpropanoic acid has a molecular weight of 309.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1E,3Z)-1,4-diamino-5,5-dimethylhexa-1,3-dienyl]piperidin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 145197979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).