4-buta-2,3-dien-2-yl-8-[4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepin-2-amine

C26H27N3 — CID 129058439

IUPAC4-buta-2,3-dien-2-yl-8-[4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepin-2-amine
SMILESC=C=C(C)C1=Cc2ccc(-c3ccc(C(=C)N4CCCC4)cc3)cc2N=C(N)C1
InChIInChI=1S/C26H27N3/c1-4-18(2)24-15-23-12-11-22(16-25(23)28-26(27)17-24)21-9-7-20(8-10-21)19(3)29-13-5-6-14-29/h7-12,15-16H,1,3,5-6,13-14,17H2,2H3,(H2,27,28)
InChIKeyIVPXMAXNYWGZNU-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.93
Rot. Bonds4

About 4-buta-2,3-dien-2-yl-8-[4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepin-2-amine

4-buta-2,3-dien-2-yl-8-[4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepin-2-amine (PubChem CID 129058439) has the molecular formula C26H27N3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-buta-2,3-dien-2-yl-8-[4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepin-2-amine.

Molecular Properties

Compound Name4-buta-2,3-dien-2-yl-8-[4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepin-2-amine
PubChem CID129058439
Molecular FormulaC26H27N3
Molecular Weight381.52 g/mol
Exact Mass381.22
IUPAC Name4-buta-2,3-dien-2-yl-8-[4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepin-2-amine
SMILESC=C=C(C)C1=Cc2ccc(-c3ccc(C(=C)N4CCCC4)cc3)cc2N=C(N)C1
InChIInChI=1S/C26H27N3/c1-4-18(2)24-15-23-12-11-22(16-25(23)28-26(27)17-24)21-9-7-20(8-10-21)19(3)29-13-5-6-14-29/h7-12,15-16H,1,3,5-6,13-14,17H2,2H3,(H2,27,28)
InChIKeyIVPXMAXNYWGZNU-UHFFFAOYSA-N
XLogP5.93
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-buta-2,3-dien-2-yl-8-[4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepin-2-amine?
The IUPAC name of 4-buta-2,3-dien-2-yl-8-[4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepin-2-amine (CID 129058439) is 4-buta-2,3-dien-2-yl-8-[4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepin-2-amine.
What is the SMILES notation for 4-buta-2,3-dien-2-yl-8-[4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepin-2-amine?
The canonical SMILES for 4-buta-2,3-dien-2-yl-8-[4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepin-2-amine is C=C=C(C)C1=Cc2ccc(-c3ccc(C(=C)N4CCCC4)cc3)cc2N=C(N)C1.
What is the InChIKey of 4-buta-2,3-dien-2-yl-8-[4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepin-2-amine?
The InChIKey is IVPXMAXNYWGZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3/c1-4-18(2)24-15-23-12-11-22(16-25(23)28-26(27)17-24)21-9-7-20(8-10-21)19(3)29-13-5-6-14-29/h7-12,15-16H,1,3,5-6,13-14,17H2,2H3,(H2,27,28).
What are the key properties of 4-buta-2,3-dien-2-yl-8-[4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepin-2-amine?
4-buta-2,3-dien-2-yl-8-[4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepin-2-amine has a molecular weight of 381.52 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-2,3-dien-2-yl-8-[4-(1-pyrrolidin-1-ylethenyl)phenyl]-3H-1-benzazepin-2-amine is sourced from PubChem (CID 129058439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).