N-[4-[(3E,5E)-3-ethyl-5-methylhepta-1,3,5-trien-4-yl]-2-methanimidoylphenyl]oxan-2-amine

C22H30N2O — CID 145199616

IUPACN-[4-[(3E,5E)-3-ethyl-5-methylhepta-1,3,5-trien-4-yl]-2-methanimidoylphenyl]oxan-2-amine
SMILES[H]/N=C/c1cc(C(/C(C)=C/C)=C(/C=C)CC)ccc1NC1CCCCO1
InChIInChI=1S/C22H30N2O/c1-5-16(4)22(17(6-2)7-3)18-11-12-20(19(14-18)15-23)24-21-10-8-9-13-25-21/h5-6,11-12,14-15,21,23-24H,2,7-10,13H2,1,3-4H3/b16-5+,22-17-,23-15+
InChIKeyYUAYSLZBNWGUCB-JSNMCEJOSA-N
MW338.50 g/mol
LogP5.94
Rot. Bonds7

About N-[4-[(3E,5E)-3-ethyl-5-methylhepta-1,3,5-trien-4-yl]-2-methanimidoylphenyl]oxan-2-amine

N-[4-[(3E,5E)-3-ethyl-5-methylhepta-1,3,5-trien-4-yl]-2-methanimidoylphenyl]oxan-2-amine (PubChem CID 145199616) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is N-[4-[(3E,5E)-3-ethyl-5-methylhepta-1,3,5-trien-4-yl]-2-methanimidoylphenyl]oxan-2-amine.

Molecular Properties

Compound NameN-[4-[(3E,5E)-3-ethyl-5-methylhepta-1,3,5-trien-4-yl]-2-methanimidoylphenyl]oxan-2-amine
PubChem CID145199616
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC NameN-[4-[(3E,5E)-3-ethyl-5-methylhepta-1,3,5-trien-4-yl]-2-methanimidoylphenyl]oxan-2-amine
SMILES[H]/N=C/c1cc(C(/C(C)=C/C)=C(/C=C)CC)ccc1NC1CCCCO1
InChIInChI=1S/C22H30N2O/c1-5-16(4)22(17(6-2)7-3)18-11-12-20(19(14-18)15-23)24-21-10-8-9-13-25-21/h5-6,11-12,14-15,21,23-24H,2,7-10,13H2,1,3-4H3/b16-5+,22-17-,23-15+
InChIKeyYUAYSLZBNWGUCB-JSNMCEJOSA-N
XLogP5.94
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3E,5E)-3-ethyl-5-methylhepta-1,3,5-trien-4-yl]-2-methanimidoylphenyl]oxan-2-amine?
The IUPAC name of N-[4-[(3E,5E)-3-ethyl-5-methylhepta-1,3,5-trien-4-yl]-2-methanimidoylphenyl]oxan-2-amine (CID 145199616) is N-[4-[(3E,5E)-3-ethyl-5-methylhepta-1,3,5-trien-4-yl]-2-methanimidoylphenyl]oxan-2-amine.
What is the SMILES notation for N-[4-[(3E,5E)-3-ethyl-5-methylhepta-1,3,5-trien-4-yl]-2-methanimidoylphenyl]oxan-2-amine?
The canonical SMILES for N-[4-[(3E,5E)-3-ethyl-5-methylhepta-1,3,5-trien-4-yl]-2-methanimidoylphenyl]oxan-2-amine is [H]/N=C/c1cc(C(/C(C)=C/C)=C(/C=C)CC)ccc1NC1CCCCO1.
What is the InChIKey of N-[4-[(3E,5E)-3-ethyl-5-methylhepta-1,3,5-trien-4-yl]-2-methanimidoylphenyl]oxan-2-amine?
The InChIKey is YUAYSLZBNWGUCB-JSNMCEJOSA-N. The full InChI is InChI=1S/C22H30N2O/c1-5-16(4)22(17(6-2)7-3)18-11-12-20(19(14-18)15-23)24-21-10-8-9-13-25-21/h5-6,11-12,14-15,21,23-24H,2,7-10,13H2,1,3-4H3/b16-5+,22-17-,23-15+.
What are the key properties of N-[4-[(3E,5E)-3-ethyl-5-methylhepta-1,3,5-trien-4-yl]-2-methanimidoylphenyl]oxan-2-amine?
N-[4-[(3E,5E)-3-ethyl-5-methylhepta-1,3,5-trien-4-yl]-2-methanimidoylphenyl]oxan-2-amine has a molecular weight of 338.50 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3E,5E)-3-ethyl-5-methylhepta-1,3,5-trien-4-yl]-2-methanimidoylphenyl]oxan-2-amine is sourced from PubChem (CID 145199616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).