4-ethenyl-N-methyl-N-[(2E,4Z)-5-(2-methylcyclohepta-1,3,5-trien-1-yl)penta-2,4-dien-2-yl]-2H-azepin-7-amine

C22H26N2 — CID 146259495

IUPAC4-ethenyl-N-methyl-N-[(2E,4Z)-5-(2-methylcyclohepta-1,3,5-trien-1-yl)penta-2,4-dien-2-yl]-2H-azepin-7-amine
SMILESC=CC1=CCN=C(N(C)/C(C)=C/C=C\C2=C(C)C=CC=CC2)C=C1
InChIInChI=1S/C22H26N2/c1-5-20-14-15-22(23-17-16-20)24(4)19(3)11-9-13-21-12-8-6-7-10-18(21)2/h5-11,13-16H,1,12,17H2,2-4H3/b13-9-,19-11+
InChIKeyHKNBPYCNJLUKTJ-FKDPSPLQSA-N
MW318.46 g/mol
LogP5.29
Rot. Bonds4

About 4-ethenyl-N-methyl-N-[(2E,4Z)-5-(2-methylcyclohepta-1,3,5-trien-1-yl)penta-2,4-dien-2-yl]-2H-azepin-7-amine

4-ethenyl-N-methyl-N-[(2E,4Z)-5-(2-methylcyclohepta-1,3,5-trien-1-yl)penta-2,4-dien-2-yl]-2H-azepin-7-amine (PubChem CID 146259495) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-ethenyl-N-methyl-N-[(2E,4Z)-5-(2-methylcyclohepta-1,3,5-trien-1-yl)penta-2,4-dien-2-yl]-2H-azepin-7-amine.

Molecular Properties

Compound Name4-ethenyl-N-methyl-N-[(2E,4Z)-5-(2-methylcyclohepta-1,3,5-trien-1-yl)penta-2,4-dien-2-yl]-2H-azepin-7-amine
PubChem CID146259495
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC Name4-ethenyl-N-methyl-N-[(2E,4Z)-5-(2-methylcyclohepta-1,3,5-trien-1-yl)penta-2,4-dien-2-yl]-2H-azepin-7-amine
SMILESC=CC1=CCN=C(N(C)/C(C)=C/C=C\C2=C(C)C=CC=CC2)C=C1
InChIInChI=1S/C22H26N2/c1-5-20-14-15-22(23-17-16-20)24(4)19(3)11-9-13-21-12-8-6-7-10-18(21)2/h5-11,13-16H,1,12,17H2,2-4H3/b13-9-,19-11+
InChIKeyHKNBPYCNJLUKTJ-FKDPSPLQSA-N
XLogP5.29
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-N-methyl-N-[(2E,4Z)-5-(2-methylcyclohepta-1,3,5-trien-1-yl)penta-2,4-dien-2-yl]-2H-azepin-7-amine?
The IUPAC name of 4-ethenyl-N-methyl-N-[(2E,4Z)-5-(2-methylcyclohepta-1,3,5-trien-1-yl)penta-2,4-dien-2-yl]-2H-azepin-7-amine (CID 146259495) is 4-ethenyl-N-methyl-N-[(2E,4Z)-5-(2-methylcyclohepta-1,3,5-trien-1-yl)penta-2,4-dien-2-yl]-2H-azepin-7-amine.
What is the SMILES notation for 4-ethenyl-N-methyl-N-[(2E,4Z)-5-(2-methylcyclohepta-1,3,5-trien-1-yl)penta-2,4-dien-2-yl]-2H-azepin-7-amine?
The canonical SMILES for 4-ethenyl-N-methyl-N-[(2E,4Z)-5-(2-methylcyclohepta-1,3,5-trien-1-yl)penta-2,4-dien-2-yl]-2H-azepin-7-amine is C=CC1=CCN=C(N(C)/C(C)=C/C=C\C2=C(C)C=CC=CC2)C=C1.
What is the InChIKey of 4-ethenyl-N-methyl-N-[(2E,4Z)-5-(2-methylcyclohepta-1,3,5-trien-1-yl)penta-2,4-dien-2-yl]-2H-azepin-7-amine?
The InChIKey is HKNBPYCNJLUKTJ-FKDPSPLQSA-N. The full InChI is InChI=1S/C22H26N2/c1-5-20-14-15-22(23-17-16-20)24(4)19(3)11-9-13-21-12-8-6-7-10-18(21)2/h5-11,13-16H,1,12,17H2,2-4H3/b13-9-,19-11+.
What are the key properties of 4-ethenyl-N-methyl-N-[(2E,4Z)-5-(2-methylcyclohepta-1,3,5-trien-1-yl)penta-2,4-dien-2-yl]-2H-azepin-7-amine?
4-ethenyl-N-methyl-N-[(2E,4Z)-5-(2-methylcyclohepta-1,3,5-trien-1-yl)penta-2,4-dien-2-yl]-2H-azepin-7-amine has a molecular weight of 318.46 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-N-methyl-N-[(2E,4Z)-5-(2-methylcyclohepta-1,3,5-trien-1-yl)penta-2,4-dien-2-yl]-2H-azepin-7-amine is sourced from PubChem (CID 146259495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).