4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine

C25H32N4 — CID 131968939

IUPAC4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine
SMILESC=C(C1=Cc2ccc(-c3cncc(CC)c3)cc2N=C(N)C1)N(CCC)CCC
InChIInChI=1S/C25H32N4/c1-5-10-29(11-6-2)18(4)22-13-21-9-8-20(14-24(21)28-25(26)15-22)23-12-19(7-3)16-27-17-23/h8-9,12-14,16-17H,4-7,10-11,15H2,1-3H3,(H2,26,28)
InChIKeyBAPIWHWZYSCUBK-UHFFFAOYSA-N
MW388.56 g/mol
LogP5.72
Rot. Bonds8

About 4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine

4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine (PubChem CID 131968939) has the molecular formula C25H32N4 and a molecular weight of 388.56 g/mol. Its IUPAC name is 4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine.

Molecular Properties

Compound Name4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine
PubChem CID131968939
Molecular FormulaC25H32N4
Molecular Weight388.56 g/mol
Exact Mass388.26
IUPAC Name4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine
SMILESC=C(C1=Cc2ccc(-c3cncc(CC)c3)cc2N=C(N)C1)N(CCC)CCC
InChIInChI=1S/C25H32N4/c1-5-10-29(11-6-2)18(4)22-13-21-9-8-20(14-24(21)28-25(26)15-22)23-12-19(7-3)16-27-17-23/h8-9,12-14,16-17H,4-7,10-11,15H2,1-3H3,(H2,26,28)
InChIKeyBAPIWHWZYSCUBK-UHFFFAOYSA-N
XLogP5.72
TPSA54.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine?
The IUPAC name of 4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine (CID 131968939) is 4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine.
What is the SMILES notation for 4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine?
The canonical SMILES for 4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine is C=C(C1=Cc2ccc(-c3cncc(CC)c3)cc2N=C(N)C1)N(CCC)CCC.
What is the InChIKey of 4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine?
The InChIKey is BAPIWHWZYSCUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4/c1-5-10-29(11-6-2)18(4)22-13-21-9-8-20(14-24(21)28-25(26)15-22)23-12-19(7-3)16-27-17-23/h8-9,12-14,16-17H,4-7,10-11,15H2,1-3H3,(H2,26,28).
What are the key properties of 4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine?
4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine has a molecular weight of 388.56 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine is sourced from PubChem (CID 131968939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).