methyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoate

C17H23NO2 — CID 77101676

IUPACmethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoate
SMILESCCC(=CCN1CCCCc2ccccc21)C(=O)OC
InChIInChI=1S/C17H23NO2/c1-3-14(17(19)20-2)11-13-18-12-7-6-9-15-8-4-5-10-16(15)18/h4-5,8,10-11H,3,6-7,9,12-13H2,1-2H3
InChIKeyVLWLCKDMOCYCFM-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.34
Rot. Bonds4

About methyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoate

methyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoate (PubChem CID 77101676) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is methyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoate
PubChem CID77101676
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Namemethyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoate
SMILESCCC(=CCN1CCCCc2ccccc21)C(=O)OC
InChIInChI=1S/C17H23NO2/c1-3-14(17(19)20-2)11-13-18-12-7-6-9-15-8-4-5-10-16(15)18/h4-5,8,10-11H,3,6-7,9,12-13H2,1-2H3
InChIKeyVLWLCKDMOCYCFM-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
CID 77101677
2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
CID 77074124
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)acetic acid
CID 54483331
methyl 3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethylpropanoate
CID 79624325
2-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)acetic acid
CID 119994270
methyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-ethylbut-2-enoate
CID 77102405
1-(3,4-dihydro-2H-quinolin-1-yl)-3-methoxypropan-2-one
CID 107507115
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
N,2-dimethyl-3-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)propan-1-amine
CID 24035
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanol
CID 15488047

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoate (CID 77101676) is methyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoate is CCC(=CCN1CCCCc2ccccc21)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoate?
The InChIKey is VLWLCKDMOCYCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-14(17(19)20-2)11-13-18-12-7-6-9-15-8-4-5-10-16(15)18/h4-5,8,10-11H,3,6-7,9,12-13H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoate?
methyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoate has a molecular weight of 273.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoate is sourced from PubChem (CID 77101676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).