(2Z)-3-amino-2-(cyclohexylmethylamino)octa-2,7-dien-4-one;ethane

C17H32N2O — CID 144590797

IUPAC(2Z)-3-amino-2-(cyclohexylmethylamino)octa-2,7-dien-4-one;ethane
SMILESC=CCCC(=O)/C(N)=C(\C)NCC1CCCCC1.CC
InChIInChI=1S/C15H26N2O.C2H6/c1-3-4-10-14(18)15(16)12(2)17-11-13-8-6-5-7-9-13;1-2/h3,13,17H,1,4-11,16H2,2H3;1-2H3/b15-12-;
InChIKeyIHAJZEFXRZJHLY-OBBOLZQKSA-N
MW280.46 g/mol
LogP3.91
Rot. Bonds7

About (2Z)-3-amino-2-(cyclohexylmethylamino)octa-2,7-dien-4-one;ethane

(2Z)-3-amino-2-(cyclohexylmethylamino)octa-2,7-dien-4-one;ethane (PubChem CID 144590797) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is (2Z)-3-amino-2-(cyclohexylmethylamino)octa-2,7-dien-4-one;ethane.

Molecular Properties

Compound Name(2Z)-3-amino-2-(cyclohexylmethylamino)octa-2,7-dien-4-one;ethane
PubChem CID144590797
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name(2Z)-3-amino-2-(cyclohexylmethylamino)octa-2,7-dien-4-one;ethane
SMILESC=CCCC(=O)/C(N)=C(\C)NCC1CCCCC1.CC
InChIInChI=1S/C15H26N2O.C2H6/c1-3-4-10-14(18)15(16)12(2)17-11-13-8-6-5-7-9-13;1-2/h3,13,17H,1,4-11,16H2,2H3;1-2H3/b15-12-;
InChIKeyIHAJZEFXRZJHLY-OBBOLZQKSA-N
XLogP3.91
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-amino-2-(cyclohexylmethylamino)octa-2,7-dien-4-one;ethane?
The IUPAC name of (2Z)-3-amino-2-(cyclohexylmethylamino)octa-2,7-dien-4-one;ethane (CID 144590797) is (2Z)-3-amino-2-(cyclohexylmethylamino)octa-2,7-dien-4-one;ethane.
What is the SMILES notation for (2Z)-3-amino-2-(cyclohexylmethylamino)octa-2,7-dien-4-one;ethane?
The canonical SMILES for (2Z)-3-amino-2-(cyclohexylmethylamino)octa-2,7-dien-4-one;ethane is C=CCCC(=O)/C(N)=C(\C)NCC1CCCCC1.CC.
What is the InChIKey of (2Z)-3-amino-2-(cyclohexylmethylamino)octa-2,7-dien-4-one;ethane?
The InChIKey is IHAJZEFXRZJHLY-OBBOLZQKSA-N. The full InChI is InChI=1S/C15H26N2O.C2H6/c1-3-4-10-14(18)15(16)12(2)17-11-13-8-6-5-7-9-13;1-2/h3,13,17H,1,4-11,16H2,2H3;1-2H3/b15-12-;.
What are the key properties of (2Z)-3-amino-2-(cyclohexylmethylamino)octa-2,7-dien-4-one;ethane?
(2Z)-3-amino-2-(cyclohexylmethylamino)octa-2,7-dien-4-one;ethane has a molecular weight of 280.46 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-amino-2-(cyclohexylmethylamino)octa-2,7-dien-4-one;ethane is sourced from PubChem (CID 144590797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).