4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine

C21H24N2 — CID 129058528

IUPAC4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine
SMILESC=CC1=CC=C(/C=C(\C=C/C)C2=CCC(C=C)C=C2)N=C(N)C1
InChIInChI=1S/C21H24N2/c1-4-7-19(18-11-8-16(5-2)9-12-18)15-20-13-10-17(6-3)14-21(22)23-20/h4-8,10-13,15-16H,2-3,9,14H2,1H3,(H2,22,23)/b7-4-,19-15+
InChIKeyOYQOTUPLBNVHNZ-XDMYZPJXSA-N
MW304.44 g/mol
LogP4.93
Rot. Bonds5

About 4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine

4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine (PubChem CID 129058528) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine.

Molecular Properties

Compound Name4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine
PubChem CID129058528
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine
SMILESC=CC1=CC=C(/C=C(\C=C/C)C2=CCC(C=C)C=C2)N=C(N)C1
InChIInChI=1S/C21H24N2/c1-4-7-19(18-11-8-16(5-2)9-12-18)15-20-13-10-17(6-3)14-21(22)23-20/h4-8,10-13,15-16H,2-3,9,14H2,1H3,(H2,22,23)/b7-4-,19-15+
InChIKeyOYQOTUPLBNVHNZ-XDMYZPJXSA-N
XLogP4.93
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine?
The IUPAC name of 4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine (CID 129058528) is 4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine.
What is the SMILES notation for 4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine?
The canonical SMILES for 4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine is C=CC1=CC=C(/C=C(\C=C/C)C2=CCC(C=C)C=C2)N=C(N)C1.
What is the InChIKey of 4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine?
The InChIKey is OYQOTUPLBNVHNZ-XDMYZPJXSA-N. The full InChI is InChI=1S/C21H24N2/c1-4-7-19(18-11-8-16(5-2)9-12-18)15-20-13-10-17(6-3)14-21(22)23-20/h4-8,10-13,15-16H,2-3,9,14H2,1H3,(H2,22,23)/b7-4-,19-15+.
What are the key properties of 4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine?
4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine has a molecular weight of 304.44 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine is sourced from PubChem (CID 129058528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).