8-[3-[but-3-enyl(propyl)amino]propyl]-4-[1-(dipropylamino)ethenyl]-9,9a-dihydro-3H-1-benzazepin-2-amine

C28H46N4 — CID 131968993

IUPAC8-[3-[but-3-enyl(propyl)amino]propyl]-4-[1-(dipropylamino)ethenyl]-9,9a-dihydro-3H-1-benzazepin-2-amine
SMILESC=CCCN(CCC)CCCC1=CC=C2C=C(C(=C)N(CCC)CCC)CC(N)=NC2C1
InChIInChI=1S/C28H46N4/c1-6-10-18-31(15-7-2)19-11-12-24-13-14-25-21-26(22-28(29)30-27(25)20-24)23(5)32(16-8-3)17-9-4/h6,13-14,21,27H,1,5,7-12,15-20,22H2,2-4H3,(H2,29,30)
InChIKeyKBLBEEFPEADDHX-UHFFFAOYSA-N
MW438.70 g/mol
LogP6.00
Rot. Bonds15

About 8-[3-[but-3-enyl(propyl)amino]propyl]-4-[1-(dipropylamino)ethenyl]-9,9a-dihydro-3H-1-benzazepin-2-amine

8-[3-[but-3-enyl(propyl)amino]propyl]-4-[1-(dipropylamino)ethenyl]-9,9a-dihydro-3H-1-benzazepin-2-amine (PubChem CID 131968993) has the molecular formula C28H46N4 and a molecular weight of 438.70 g/mol. Its IUPAC name is 8-[3-[but-3-enyl(propyl)amino]propyl]-4-[1-(dipropylamino)ethenyl]-9,9a-dihydro-3H-1-benzazepin-2-amine.

Molecular Properties

Compound Name8-[3-[but-3-enyl(propyl)amino]propyl]-4-[1-(dipropylamino)ethenyl]-9,9a-dihydro-3H-1-benzazepin-2-amine
PubChem CID131968993
Molecular FormulaC28H46N4
Molecular Weight438.70 g/mol
Exact Mass438.37
IUPAC Name8-[3-[but-3-enyl(propyl)amino]propyl]-4-[1-(dipropylamino)ethenyl]-9,9a-dihydro-3H-1-benzazepin-2-amine
SMILESC=CCCN(CCC)CCCC1=CC=C2C=C(C(=C)N(CCC)CCC)CC(N)=NC2C1
InChIInChI=1S/C28H46N4/c1-6-10-18-31(15-7-2)19-11-12-24-13-14-25-21-26(22-28(29)30-27(25)20-24)23(5)32(16-8-3)17-9-4/h6,13-14,21,27H,1,5,7-12,15-20,22H2,2-4H3,(H2,29,30)
InChIKeyKBLBEEFPEADDHX-UHFFFAOYSA-N
XLogP6.00
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[but-3-enyl(propyl)amino]propyl]-4-[1-(dipropylamino)ethenyl]-9,9a-dihydro-3H-1-benzazepin-2-amine?
The IUPAC name of 8-[3-[but-3-enyl(propyl)amino]propyl]-4-[1-(dipropylamino)ethenyl]-9,9a-dihydro-3H-1-benzazepin-2-amine (CID 131968993) is 8-[3-[but-3-enyl(propyl)amino]propyl]-4-[1-(dipropylamino)ethenyl]-9,9a-dihydro-3H-1-benzazepin-2-amine.
What is the SMILES notation for 8-[3-[but-3-enyl(propyl)amino]propyl]-4-[1-(dipropylamino)ethenyl]-9,9a-dihydro-3H-1-benzazepin-2-amine?
The canonical SMILES for 8-[3-[but-3-enyl(propyl)amino]propyl]-4-[1-(dipropylamino)ethenyl]-9,9a-dihydro-3H-1-benzazepin-2-amine is C=CCCN(CCC)CCCC1=CC=C2C=C(C(=C)N(CCC)CCC)CC(N)=NC2C1.
What is the InChIKey of 8-[3-[but-3-enyl(propyl)amino]propyl]-4-[1-(dipropylamino)ethenyl]-9,9a-dihydro-3H-1-benzazepin-2-amine?
The InChIKey is KBLBEEFPEADDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4/c1-6-10-18-31(15-7-2)19-11-12-24-13-14-25-21-26(22-28(29)30-27(25)20-24)23(5)32(16-8-3)17-9-4/h6,13-14,21,27H,1,5,7-12,15-20,22H2,2-4H3,(H2,29,30).
What are the key properties of 8-[3-[but-3-enyl(propyl)amino]propyl]-4-[1-(dipropylamino)ethenyl]-9,9a-dihydro-3H-1-benzazepin-2-amine?
8-[3-[but-3-enyl(propyl)amino]propyl]-4-[1-(dipropylamino)ethenyl]-9,9a-dihydro-3H-1-benzazepin-2-amine has a molecular weight of 438.70 g/mol, XLogP of 6.00, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[but-3-enyl(propyl)amino]propyl]-4-[1-(dipropylamino)ethenyl]-9,9a-dihydro-3H-1-benzazepin-2-amine is sourced from PubChem (CID 131968993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).