4-[1-[butyl(propyl)amino]propa-1,2-dienyl]-8-(4-ethenylphenyl)-3H-1-benzazepin-2-amine

C28H33N3 — CID 129058441

IUPAC4-[1-[butyl(propyl)amino]propa-1,2-dienyl]-8-(4-ethenylphenyl)-3H-1-benzazepin-2-amine
SMILESC=C=C(C1=Cc2ccc(-c3ccc(C=C)cc3)cc2N=C(N)C1)N(CCC)CCCC
InChIInChI=1S/C28H33N3/c1-5-9-17-31(16-6-2)27(8-4)25-18-24-15-14-23(19-26(24)30-28(29)20-25)22-12-10-21(7-3)11-13-22/h7,10-15,18-19H,3-6,9,16-17,20H2,1-2H3,(H2,29,30)
InChIKeyWEFQNWFLWLXWJU-UHFFFAOYSA-N
MW411.59 g/mol
LogP6.95
Rot. Bonds9

About 4-[1-[butyl(propyl)amino]propa-1,2-dienyl]-8-(4-ethenylphenyl)-3H-1-benzazepin-2-amine

4-[1-[butyl(propyl)amino]propa-1,2-dienyl]-8-(4-ethenylphenyl)-3H-1-benzazepin-2-amine (PubChem CID 129058441) has the molecular formula C28H33N3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 4-[1-[butyl(propyl)amino]propa-1,2-dienyl]-8-(4-ethenylphenyl)-3H-1-benzazepin-2-amine.

Molecular Properties

Compound Name4-[1-[butyl(propyl)amino]propa-1,2-dienyl]-8-(4-ethenylphenyl)-3H-1-benzazepin-2-amine
PubChem CID129058441
Molecular FormulaC28H33N3
Molecular Weight411.59 g/mol
Exact Mass411.27
IUPAC Name4-[1-[butyl(propyl)amino]propa-1,2-dienyl]-8-(4-ethenylphenyl)-3H-1-benzazepin-2-amine
SMILESC=C=C(C1=Cc2ccc(-c3ccc(C=C)cc3)cc2N=C(N)C1)N(CCC)CCCC
InChIInChI=1S/C28H33N3/c1-5-9-17-31(16-6-2)27(8-4)25-18-24-15-14-23(19-26(24)30-28(29)20-25)22-12-10-21(7-3)11-13-22/h7,10-15,18-19H,3-6,9,16-17,20H2,1-2H3,(H2,29,30)
InChIKeyWEFQNWFLWLXWJU-UHFFFAOYSA-N
XLogP6.95
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
8-(4-ethenylphenyl)-4-methyl-3H-1-benzazepin-2-amine
CID 129058561
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950
3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid
CID 90348231
2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid
CID 50943463
2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126712959
8-(3,4-dihydro-2H-thiochromen-7-yl)-4-[1-(dipropylamino)ethenyl]-3H-1-benzazepin-2-amine
CID 142606449
4-[1-(dipropylamino)but-1-enyl]-8-(3-fluoro-4-pent-1-en-2-ylphenyl)-3H-1-benzazepin-2-amine
CID 129058536
4-[1-(dipropylamino)ethenyl]-8-(5-ethyl-3-pyridinyl)-3H-1-benzazepin-2-amine
CID 131968939
2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126696191
2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide
CID 155406701
1-N-[(E)-1-[2-amino-8-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-3H-1-benzazepin-4-yl]but-1-enyl]-1-N-propylprop-2-ene-1,2-diamine
CID 131969299

Frequently Asked Questions

What is the IUPAC name of 4-[1-[butyl(propyl)amino]propa-1,2-dienyl]-8-(4-ethenylphenyl)-3H-1-benzazepin-2-amine?
The IUPAC name of 4-[1-[butyl(propyl)amino]propa-1,2-dienyl]-8-(4-ethenylphenyl)-3H-1-benzazepin-2-amine (CID 129058441) is 4-[1-[butyl(propyl)amino]propa-1,2-dienyl]-8-(4-ethenylphenyl)-3H-1-benzazepin-2-amine.
What is the SMILES notation for 4-[1-[butyl(propyl)amino]propa-1,2-dienyl]-8-(4-ethenylphenyl)-3H-1-benzazepin-2-amine?
The canonical SMILES for 4-[1-[butyl(propyl)amino]propa-1,2-dienyl]-8-(4-ethenylphenyl)-3H-1-benzazepin-2-amine is C=C=C(C1=Cc2ccc(-c3ccc(C=C)cc3)cc2N=C(N)C1)N(CCC)CCCC.
What is the InChIKey of 4-[1-[butyl(propyl)amino]propa-1,2-dienyl]-8-(4-ethenylphenyl)-3H-1-benzazepin-2-amine?
The InChIKey is WEFQNWFLWLXWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3/c1-5-9-17-31(16-6-2)27(8-4)25-18-24-15-14-23(19-26(24)30-28(29)20-25)22-12-10-21(7-3)11-13-22/h7,10-15,18-19H,3-6,9,16-17,20H2,1-2H3,(H2,29,30).
What are the key properties of 4-[1-[butyl(propyl)amino]propa-1,2-dienyl]-8-(4-ethenylphenyl)-3H-1-benzazepin-2-amine?
4-[1-[butyl(propyl)amino]propa-1,2-dienyl]-8-(4-ethenylphenyl)-3H-1-benzazepin-2-amine has a molecular weight of 411.59 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[butyl(propyl)amino]propa-1,2-dienyl]-8-(4-ethenylphenyl)-3H-1-benzazepin-2-amine is sourced from PubChem (CID 129058441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).