(6E,8Z)-9-amino-5-ethyl-2-methyl-6-[(1-methylpiperidin-4-yl)amino]nona-6,8-dien-3-one

C18H33N3O — CID 166977887

IUPAC(6E,8Z)-9-amino-5-ethyl-2-methyl-6-[(1-methylpiperidin-4-yl)amino]nona-6,8-dien-3-one
SMILESCCC(CC(=O)C(C)C)/C(=C\C=C/N)NC1CCN(C)CC1
InChIInChI=1S/C18H33N3O/c1-5-15(13-18(22)14(2)3)17(7-6-10-19)20-16-8-11-21(4)12-9-16/h6-7,10,14-16,20H,5,8-9,11-13,19H2,1-4H3/b10-6-,17-7+
InChIKeyKLVNBWWNXMWMCU-NJLUTUHGSA-N
MW307.48 g/mol
LogP2.67
Rot. Bonds8

About (6E,8Z)-9-amino-5-ethyl-2-methyl-6-[(1-methylpiperidin-4-yl)amino]nona-6,8-dien-3-one

(6E,8Z)-9-amino-5-ethyl-2-methyl-6-[(1-methylpiperidin-4-yl)amino]nona-6,8-dien-3-one (PubChem CID 166977887) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is (6E,8Z)-9-amino-5-ethyl-2-methyl-6-[(1-methylpiperidin-4-yl)amino]nona-6,8-dien-3-one.

Molecular Properties

Compound Name(6E,8Z)-9-amino-5-ethyl-2-methyl-6-[(1-methylpiperidin-4-yl)amino]nona-6,8-dien-3-one
PubChem CID166977887
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC Name(6E,8Z)-9-amino-5-ethyl-2-methyl-6-[(1-methylpiperidin-4-yl)amino]nona-6,8-dien-3-one
SMILESCCC(CC(=O)C(C)C)/C(=C\C=C/N)NC1CCN(C)CC1
InChIInChI=1S/C18H33N3O/c1-5-15(13-18(22)14(2)3)17(7-6-10-19)20-16-8-11-21(4)12-9-16/h6-7,10,14-16,20H,5,8-9,11-13,19H2,1-4H3/b10-6-,17-7+
InChIKeyKLVNBWWNXMWMCU-NJLUTUHGSA-N
XLogP2.67
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6E,8Z)-9-amino-5-ethyl-2-methyl-6-[(1-methylpiperidin-4-yl)amino]nona-6,8-dien-3-one 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 (6E,8Z)-9-amino-5-ethyl-2-methyl-6-[(1-methylpiperidin-4-yl)amino]nona-6,8-dien-3-one?
The IUPAC name of (6E,8Z)-9-amino-5-ethyl-2-methyl-6-[(1-methylpiperidin-4-yl)amino]nona-6,8-dien-3-one (CID 166977887) is (6E,8Z)-9-amino-5-ethyl-2-methyl-6-[(1-methylpiperidin-4-yl)amino]nona-6,8-dien-3-one.
What is the SMILES notation for (6E,8Z)-9-amino-5-ethyl-2-methyl-6-[(1-methylpiperidin-4-yl)amino]nona-6,8-dien-3-one?
The canonical SMILES for (6E,8Z)-9-amino-5-ethyl-2-methyl-6-[(1-methylpiperidin-4-yl)amino]nona-6,8-dien-3-one is CCC(CC(=O)C(C)C)/C(=C\C=C/N)NC1CCN(C)CC1.
What is the InChIKey of (6E,8Z)-9-amino-5-ethyl-2-methyl-6-[(1-methylpiperidin-4-yl)amino]nona-6,8-dien-3-one?
The InChIKey is KLVNBWWNXMWMCU-NJLUTUHGSA-N. The full InChI is InChI=1S/C18H33N3O/c1-5-15(13-18(22)14(2)3)17(7-6-10-19)20-16-8-11-21(4)12-9-16/h6-7,10,14-16,20H,5,8-9,11-13,19H2,1-4H3/b10-6-,17-7+.
What are the key properties of (6E,8Z)-9-amino-5-ethyl-2-methyl-6-[(1-methylpiperidin-4-yl)amino]nona-6,8-dien-3-one?
(6E,8Z)-9-amino-5-ethyl-2-methyl-6-[(1-methylpiperidin-4-yl)amino]nona-6,8-dien-3-one has a molecular weight of 307.48 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8Z)-9-amino-5-ethyl-2-methyl-6-[(1-methylpiperidin-4-yl)amino]nona-6,8-dien-3-one is sourced from PubChem (CID 166977887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).