3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid

C16H22N2O3 — CID 63153793

IUPAC3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C16H22N2O3/c1-2-17(11-9-15(19)20)16(21)18-10-5-8-13-6-3-4-7-14(13)12-18/h3-4,6-7H,2,5,8-12H2,1H3,(H,19,20)
InChIKeyHGSSWTOYLPLVGD-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.35
Rot. Bonds4

About 3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid

3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid (PubChem CID 63153793) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid
PubChem CID63153793
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C16H22N2O3/c1-2-17(11-9-15(19)20)16(21)18-10-5-8-13-6-3-4-7-14(13)12-18/h3-4,6-7H,2,5,8-12H2,1H3,(H,19,20)
InChIKeyHGSSWTOYLPLVGD-UHFFFAOYSA-N
XLogP2.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid
CID 63190578
N-benzyl-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108988971
3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153924
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid
CID 61010043
3-[ethyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 65364140
4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
CID 63153399
N,N-diethyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 113237086
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-2,2-dimethyl-3-oxopropanamide
CID 108963943
3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid
CID 62231196
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 62853763

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid (CID 63153793) is 3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)N1CCCc2ccccc2C1.
What is the InChIKey of 3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid?
The InChIKey is HGSSWTOYLPLVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-17(11-9-15(19)20)16(21)18-10-5-8-13-6-3-4-7-14(13)12-18/h3-4,6-7H,2,5,8-12H2,1H3,(H,19,20).
What are the key properties of 3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid?
3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 63153793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).