4-amino-N-[(3E,5E)-6,7-dihydroxyocta-3,5,7-trien-4-yl]cyclohexane-1-carboxamide

C15H24N2O3 — CID 89073782

IUPAC4-amino-N-[(3E,5E)-6,7-dihydroxyocta-3,5,7-trien-4-yl]cyclohexane-1-carboxamide
SMILESC=C(O)/C(O)=C\C(=C/CC)NC(=O)C1CCC(N)CC1
InChIInChI=1S/C15H24N2O3/c1-3-4-13(9-14(19)10(2)18)17-15(20)11-5-7-12(16)8-6-11/h4,9,11-12,18-19H,2-3,5-8,16H2,1H3,(H,17,20)/b13-4+,14-9+
InChIKeyXCMYNUUSTYIYAF-ZFTQYTBPSA-N
MW280.37 g/mol
LogP2.43
Rot. Bonds5

About 4-amino-N-[(3E,5E)-6,7-dihydroxyocta-3,5,7-trien-4-yl]cyclohexane-1-carboxamide

4-amino-N-[(3E,5E)-6,7-dihydroxyocta-3,5,7-trien-4-yl]cyclohexane-1-carboxamide (PubChem CID 89073782) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-amino-N-[(3E,5E)-6,7-dihydroxyocta-3,5,7-trien-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(3E,5E)-6,7-dihydroxyocta-3,5,7-trien-4-yl]cyclohexane-1-carboxamide
PubChem CID89073782
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name4-amino-N-[(3E,5E)-6,7-dihydroxyocta-3,5,7-trien-4-yl]cyclohexane-1-carboxamide
SMILESC=C(O)/C(O)=C\C(=C/CC)NC(=O)C1CCC(N)CC1
InChIInChI=1S/C15H24N2O3/c1-3-4-13(9-14(19)10(2)18)17-15(20)11-5-7-12(16)8-6-11/h4,9,11-12,18-19H,2-3,5-8,16H2,1H3,(H,17,20)/b13-4+,14-9+
InChIKeyXCMYNUUSTYIYAF-ZFTQYTBPSA-N
XLogP2.43
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3E,5E)-6,7-dihydroxyocta-3,5,7-trien-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-amino-N-[(3E,5E)-6,7-dihydroxyocta-3,5,7-trien-4-yl]cyclohexane-1-carboxamide (CID 89073782) is 4-amino-N-[(3E,5E)-6,7-dihydroxyocta-3,5,7-trien-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-N-[(3E,5E)-6,7-dihydroxyocta-3,5,7-trien-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-N-[(3E,5E)-6,7-dihydroxyocta-3,5,7-trien-4-yl]cyclohexane-1-carboxamide is C=C(O)/C(O)=C\C(=C/CC)NC(=O)C1CCC(N)CC1.
What is the InChIKey of 4-amino-N-[(3E,5E)-6,7-dihydroxyocta-3,5,7-trien-4-yl]cyclohexane-1-carboxamide?
The InChIKey is XCMYNUUSTYIYAF-ZFTQYTBPSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-3-4-13(9-14(19)10(2)18)17-15(20)11-5-7-12(16)8-6-11/h4,9,11-12,18-19H,2-3,5-8,16H2,1H3,(H,17,20)/b13-4+,14-9+.
What are the key properties of 4-amino-N-[(3E,5E)-6,7-dihydroxyocta-3,5,7-trien-4-yl]cyclohexane-1-carboxamide?
4-amino-N-[(3E,5E)-6,7-dihydroxyocta-3,5,7-trien-4-yl]cyclohexane-1-carboxamide has a molecular weight of 280.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3E,5E)-6,7-dihydroxyocta-3,5,7-trien-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 89073782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).