(E)-2-[4-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-2-[[butyl(methyl)amino]methyl]phenyl]ethenol

C32H44N4O — CID 166971314

IUPAC(E)-2-[4-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-2-[[butyl(methyl)amino]methyl]phenyl]ethenol
SMILESC=C(C1=Cc2ccc(-c3ccc(/C=C/O)c(CN(C)CCCC)c3)cc2N=C(N)C1)N(CCC)CCC
InChIInChI=1S/C32H44N4O/c1-6-9-17-35(5)23-30-19-26(11-10-25(30)14-18-37)27-12-13-28-20-29(22-32(33)34-31(28)21-27)24(4)36(15-7-2)16-8-3/h10-14,18-21,37H,4,6-9,15-17,22-23H2,1-3,5H3,(H2,33,34)/b18-14+
InChIKeyHOWSZMBKCSZGMI-NBVRZTHBSA-N
MW500.73 g/mol
LogP7.53
Rot. Bonds13

About (E)-2-[4-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-2-[[butyl(methyl)amino]methyl]phenyl]ethenol

(E)-2-[4-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-2-[[butyl(methyl)amino]methyl]phenyl]ethenol (PubChem CID 166971314) has the molecular formula C32H44N4O and a molecular weight of 500.73 g/mol. Its IUPAC name is (E)-2-[4-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-2-[[butyl(methyl)amino]methyl]phenyl]ethenol.

Molecular Properties

Compound Name(E)-2-[4-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-2-[[butyl(methyl)amino]methyl]phenyl]ethenol
PubChem CID166971314
Molecular FormulaC32H44N4O
Molecular Weight500.73 g/mol
Exact Mass500.35
IUPAC Name(E)-2-[4-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-2-[[butyl(methyl)amino]methyl]phenyl]ethenol
SMILESC=C(C1=Cc2ccc(-c3ccc(/C=C/O)c(CN(C)CCCC)c3)cc2N=C(N)C1)N(CCC)CCC
InChIInChI=1S/C32H44N4O/c1-6-9-17-35(5)23-30-19-26(11-10-25(30)14-18-37)27-12-13-28-20-29(22-32(33)34-31(28)21-27)24(4)36(15-7-2)16-8-3/h10-14,18-21,37H,4,6-9,15-17,22-23H2,1-3,5H3,(H2,33,34)/b18-14+
InChIKeyHOWSZMBKCSZGMI-NBVRZTHBSA-N
XLogP7.53
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-2-[[butyl(methyl)amino]methyl]phenyl]ethenol?
The IUPAC name of (E)-2-[4-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-2-[[butyl(methyl)amino]methyl]phenyl]ethenol (CID 166971314) is (E)-2-[4-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-2-[[butyl(methyl)amino]methyl]phenyl]ethenol.
What is the SMILES notation for (E)-2-[4-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-2-[[butyl(methyl)amino]methyl]phenyl]ethenol?
The canonical SMILES for (E)-2-[4-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-2-[[butyl(methyl)amino]methyl]phenyl]ethenol is C=C(C1=Cc2ccc(-c3ccc(/C=C/O)c(CN(C)CCCC)c3)cc2N=C(N)C1)N(CCC)CCC.
What is the InChIKey of (E)-2-[4-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-2-[[butyl(methyl)amino]methyl]phenyl]ethenol?
The InChIKey is HOWSZMBKCSZGMI-NBVRZTHBSA-N. The full InChI is InChI=1S/C32H44N4O/c1-6-9-17-35(5)23-30-19-26(11-10-25(30)14-18-37)27-12-13-28-20-29(22-32(33)34-31(28)21-27)24(4)36(15-7-2)16-8-3/h10-14,18-21,37H,4,6-9,15-17,22-23H2,1-3,5H3,(H2,33,34)/b18-14+.
What are the key properties of (E)-2-[4-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-2-[[butyl(methyl)amino]methyl]phenyl]ethenol?
(E)-2-[4-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-2-[[butyl(methyl)amino]methyl]phenyl]ethenol has a molecular weight of 500.73 g/mol, XLogP of 7.53, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-[2-amino-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-8-yl]-2-[[butyl(methyl)amino]methyl]phenyl]ethenol is sourced from PubChem (CID 166971314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).