4-[1-(dipropylamino)ethenyl]-5a-methyl-8-[3-[prop-2-enyl(propyl)amino]propyl]-3,6-dihydro-1-benzazepin-2-amine

C28H46N4 — CID 131969149

IUPAC4-[1-(dipropylamino)ethenyl]-5a-methyl-8-[3-[prop-2-enyl(propyl)amino]propyl]-3,6-dihydro-1-benzazepin-2-amine
SMILESC=CCN(CCC)CCCC1=CCC2(C)C=C(C(=C)N(CCC)CCC)CC(N)=NC2=C1
InChIInChI=1S/C28H46N4/c1-7-15-31(16-8-2)19-11-12-24-13-14-28(6)22-25(21-27(29)30-26(28)20-24)23(5)32(17-9-3)18-10-4/h7,13,20,22H,1,5,8-12,14-19,21H2,2-4,6H3,(H2,29,30)
InChIKeyJNCKFPPGQUPNNV-UHFFFAOYSA-N
MW438.70 g/mol
LogP6.21
Rot. Bonds14

About 4-[1-(dipropylamino)ethenyl]-5a-methyl-8-[3-[prop-2-enyl(propyl)amino]propyl]-3,6-dihydro-1-benzazepin-2-amine

4-[1-(dipropylamino)ethenyl]-5a-methyl-8-[3-[prop-2-enyl(propyl)amino]propyl]-3,6-dihydro-1-benzazepin-2-amine (PubChem CID 131969149) has the molecular formula C28H46N4 and a molecular weight of 438.70 g/mol. Its IUPAC name is 4-[1-(dipropylamino)ethenyl]-5a-methyl-8-[3-[prop-2-enyl(propyl)amino]propyl]-3,6-dihydro-1-benzazepin-2-amine.

Molecular Properties

Compound Name4-[1-(dipropylamino)ethenyl]-5a-methyl-8-[3-[prop-2-enyl(propyl)amino]propyl]-3,6-dihydro-1-benzazepin-2-amine
PubChem CID131969149
Molecular FormulaC28H46N4
Molecular Weight438.70 g/mol
Exact Mass438.37
IUPAC Name4-[1-(dipropylamino)ethenyl]-5a-methyl-8-[3-[prop-2-enyl(propyl)amino]propyl]-3,6-dihydro-1-benzazepin-2-amine
SMILESC=CCN(CCC)CCCC1=CCC2(C)C=C(C(=C)N(CCC)CCC)CC(N)=NC2=C1
InChIInChI=1S/C28H46N4/c1-7-15-31(16-8-2)19-11-12-24-13-14-28(6)22-25(21-27(29)30-26(28)20-24)23(5)32(17-9-3)18-10-4/h7,13,20,22H,1,5,8-12,14-19,21H2,2-4,6H3,(H2,29,30)
InChIKeyJNCKFPPGQUPNNV-UHFFFAOYSA-N
XLogP6.21
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 56.21
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 4-[1-(dipropylamino)ethenyl]-5a-methyl-8-[3-[prop-2-enyl(propyl)amino]propyl]-3,6-dihydro-1-benzazepin-2-amine?
The IUPAC name of 4-[1-(dipropylamino)ethenyl]-5a-methyl-8-[3-[prop-2-enyl(propyl)amino]propyl]-3,6-dihydro-1-benzazepin-2-amine (CID 131969149) is 4-[1-(dipropylamino)ethenyl]-5a-methyl-8-[3-[prop-2-enyl(propyl)amino]propyl]-3,6-dihydro-1-benzazepin-2-amine.
What is the SMILES notation for 4-[1-(dipropylamino)ethenyl]-5a-methyl-8-[3-[prop-2-enyl(propyl)amino]propyl]-3,6-dihydro-1-benzazepin-2-amine?
The canonical SMILES for 4-[1-(dipropylamino)ethenyl]-5a-methyl-8-[3-[prop-2-enyl(propyl)amino]propyl]-3,6-dihydro-1-benzazepin-2-amine is C=CCN(CCC)CCCC1=CCC2(C)C=C(C(=C)N(CCC)CCC)CC(N)=NC2=C1.
What is the InChIKey of 4-[1-(dipropylamino)ethenyl]-5a-methyl-8-[3-[prop-2-enyl(propyl)amino]propyl]-3,6-dihydro-1-benzazepin-2-amine?
The InChIKey is JNCKFPPGQUPNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4/c1-7-15-31(16-8-2)19-11-12-24-13-14-28(6)22-25(21-27(29)30-26(28)20-24)23(5)32(17-9-3)18-10-4/h7,13,20,22H,1,5,8-12,14-19,21H2,2-4,6H3,(H2,29,30).
What are the key properties of 4-[1-(dipropylamino)ethenyl]-5a-methyl-8-[3-[prop-2-enyl(propyl)amino]propyl]-3,6-dihydro-1-benzazepin-2-amine?
4-[1-(dipropylamino)ethenyl]-5a-methyl-8-[3-[prop-2-enyl(propyl)amino]propyl]-3,6-dihydro-1-benzazepin-2-amine has a molecular weight of 438.70 g/mol, XLogP of 6.21, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dipropylamino)ethenyl]-5a-methyl-8-[3-[prop-2-enyl(propyl)amino]propyl]-3,6-dihydro-1-benzazepin-2-amine is sourced from PubChem (CID 131969149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).