N-[1-(2,5-dimethyl-3-pyridinyl)ethenyl]-4-[1-[4-(4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzazepin-1-yl]ethenyl]aniline

C36H35N3 — CID 155200598

IUPACN-[1-(2,5-dimethyl-3-pyridinyl)ethenyl]-4-[1-[4-(4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzazepin-1-yl]ethenyl]aniline
SMILESC=C(C)c1ccc(C2=Cc3ccccc3N(C(=C)c3ccc(NC(=C)c4cc(C)cnc4C)cc3)CC2)cc1
InChIInChI=1S/C36H35N3/c1-24(2)29-11-13-31(14-12-29)32-19-20-39(36-10-8-7-9-33(36)22-32)28(6)30-15-17-34(18-16-30)38-27(5)35-21-25(3)23-37-26(35)4/h7-18,21-23,38H,1,5-6,19-20H2,2-4H3
InChIKeyQZRYLTIPCLBKHH-UHFFFAOYSA-N
MW509.70 g/mol
LogP9.24
Rot. Bonds7

About N-[1-(2,5-dimethyl-3-pyridinyl)ethenyl]-4-[1-[4-(4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzazepin-1-yl]ethenyl]aniline

N-[1-(2,5-dimethyl-3-pyridinyl)ethenyl]-4-[1-[4-(4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzazepin-1-yl]ethenyl]aniline (PubChem CID 155200598) has the molecular formula C36H35N3 and a molecular weight of 509.70 g/mol. Its IUPAC name is N-[1-(2,5-dimethyl-3-pyridinyl)ethenyl]-4-[1-[4-(4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzazepin-1-yl]ethenyl]aniline.

Molecular Properties

Compound NameN-[1-(2,5-dimethyl-3-pyridinyl)ethenyl]-4-[1-[4-(4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzazepin-1-yl]ethenyl]aniline
PubChem CID155200598
Molecular FormulaC36H35N3
Molecular Weight509.70 g/mol
Exact Mass509.28
IUPAC NameN-[1-(2,5-dimethyl-3-pyridinyl)ethenyl]-4-[1-[4-(4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzazepin-1-yl]ethenyl]aniline
SMILESC=C(C)c1ccc(C2=Cc3ccccc3N(C(=C)c3ccc(NC(=C)c4cc(C)cnc4C)cc3)CC2)cc1
InChIInChI=1S/C36H35N3/c1-24(2)29-11-13-31(14-12-29)32-19-20-39(36-10-8-7-9-33(36)22-32)28(6)30-15-17-34(18-16-30)38-27(5)35-21-25(3)23-37-26(35)4/h7-18,21-23,38H,1,5-6,19-20H2,2-4H3
InChIKeyQZRYLTIPCLBKHH-UHFFFAOYSA-N
XLogP9.24
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide;ethane;4-ethyl-4-(2-methylpropyl)oxane;1-fluoro-2,3-dimethylbenzene
CID 155708897
N-[4-[4-[2-fluoro-4-[(2-fluoro-6-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
CID 155204847
N-[4-[4-[4-[3-(2-ethyl-6-methylphenyl)propanoyl]phenyl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-5-methyl-2-(8-oxaspiro[4.5]decan-3-yl)pyridine-3-carboxamide
CID 155200601
2,5-dimethyl-N-phenylpyridine-3-carboxamide
CID 160655593
N-[4-[4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-5-methyl-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide
CID 155200539
N-[1-(2-chloro-5-methylphenyl)ethenyl]-4-methylaniline
CID 138651987
N-[4-[1-(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)ethenyl]phenyl]-2-phenylbenzamide
CID 58821270
N-[4-[4-(4-acetylphenyl)-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-[2-(4-ethyloxan-4-yl)ethyl]-5-methyl-1,2-dihydropyridine-3-carboxamide;ethane;molecular hydrogen;1,3-xylene
CID 155708910
N-[4-[2-[2-(2-fluoro-6-methylphenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2,5-dimethylpyridine-3-carboxamide
CID 158280937
methyl 4-(1-iodosulfanyl-2,3-dihydro-1-benzazepin-4-yl)benzoate
CID 155205051
N-(4-methylphenyl)-5-prop-1-en-2-ylpyridine-2-carboxamide
CID 123868777
N-[4-[[5-(2,3-dihydroindole-1-carbonyl)-2-pyridinyl]amino]phenyl]acetamide
CID 109162452

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethyl-3-pyridinyl)ethenyl]-4-[1-[4-(4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzazepin-1-yl]ethenyl]aniline?
The IUPAC name of N-[1-(2,5-dimethyl-3-pyridinyl)ethenyl]-4-[1-[4-(4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzazepin-1-yl]ethenyl]aniline (CID 155200598) is N-[1-(2,5-dimethyl-3-pyridinyl)ethenyl]-4-[1-[4-(4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzazepin-1-yl]ethenyl]aniline.
What is the SMILES notation for N-[1-(2,5-dimethyl-3-pyridinyl)ethenyl]-4-[1-[4-(4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzazepin-1-yl]ethenyl]aniline?
The canonical SMILES for N-[1-(2,5-dimethyl-3-pyridinyl)ethenyl]-4-[1-[4-(4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzazepin-1-yl]ethenyl]aniline is C=C(C)c1ccc(C2=Cc3ccccc3N(C(=C)c3ccc(NC(=C)c4cc(C)cnc4C)cc3)CC2)cc1.
What is the InChIKey of N-[1-(2,5-dimethyl-3-pyridinyl)ethenyl]-4-[1-[4-(4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzazepin-1-yl]ethenyl]aniline?
The InChIKey is QZRYLTIPCLBKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3/c1-24(2)29-11-13-31(14-12-29)32-19-20-39(36-10-8-7-9-33(36)22-32)28(6)30-15-17-34(18-16-30)38-27(5)35-21-25(3)23-37-26(35)4/h7-18,21-23,38H,1,5-6,19-20H2,2-4H3.
What are the key properties of N-[1-(2,5-dimethyl-3-pyridinyl)ethenyl]-4-[1-[4-(4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzazepin-1-yl]ethenyl]aniline?
N-[1-(2,5-dimethyl-3-pyridinyl)ethenyl]-4-[1-[4-(4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzazepin-1-yl]ethenyl]aniline has a molecular weight of 509.70 g/mol, XLogP of 9.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethyl-3-pyridinyl)ethenyl]-4-[1-[4-(4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzazepin-1-yl]ethenyl]aniline is sourced from PubChem (CID 155200598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).