2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid

C16H21NO2 — CID 77101677

IUPAC2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1CCCCc2ccccc21)C(=O)O
InChIInChI=1S/C16H21NO2/c1-2-13(16(18)19)10-12-17-11-6-5-8-14-7-3-4-9-15(14)17/h3-4,7,9-10H,2,5-6,8,11-12H2,1H3,(H,18,19)
InChIKeyZFSVJNAFABCGAT-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.25
Rot. Bonds4

About 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid

2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid (PubChem CID 77101677) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
PubChem CID77101677
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1CCCCc2ccccc21)C(=O)O
InChIInChI=1S/C16H21NO2/c1-2-13(16(18)19)10-12-17-11-6-5-8-14-7-3-4-9-15(14)17/h3-4,7,9-10H,2,5-6,8,11-12H2,1H3,(H,18,19)
InChIKeyZFSVJNAFABCGAT-UHFFFAOYSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid with MolForge

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Related Compounds

methyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoate
CID 77101676
2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
CID 77074124
2-ethyl-4-(4-oxo-2,3-dihydroquinolin-1-yl)but-2-enoic acid
CID 77102234
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid
CID 54483331
2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid
CID 119994270
(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid
CID 55236328
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanol
CID 15488047
1-heptyl-3,4-dihydro-2H-quinoline
CID 154324891
ethane;1-(2-methylpropyl)-3,4-dihydro-2H-quinoline
CID 170597916
1-cyclopentyl-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanol
CID 104752968
ethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate
CID 103484512
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hexanehydrazide
CID 38707921

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid (CID 77101677) is 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid is CCC(=CCN1CCCCc2ccccc21)C(=O)O.
What is the InChIKey of 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid?
The InChIKey is ZFSVJNAFABCGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-13(16(18)19)10-12-17-11-6-5-8-14-7-3-4-9-15(14)17/h3-4,7,9-10H,2,5-6,8,11-12H2,1H3,(H,18,19).
What are the key properties of 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid?
2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid has a molecular weight of 259.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77101677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).