methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate

C17H26N2O2 — CID 63153254

IUPACmethyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
SMILESCOC(=O)C(CN1CCCc2ccccc2C1)NC(C)C
InChIInChI=1S/C17H26N2O2/c1-13(2)18-16(17(20)21-3)12-19-10-6-9-14-7-4-5-8-15(14)11-19/h4-5,7-8,13,16,18H,6,9-12H2,1-3H3
InChIKeyZIXVLYUMIOATFA-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.97
Rot. Bonds5

About methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate

methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate (PubChem CID 63153254) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
PubChem CID63153254
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namemethyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
SMILESCOC(=O)C(CN1CCCc2ccccc2C1)NC(C)C
InChIInChI=1S/C17H26N2O2/c1-13(2)18-16(17(20)21-3)12-19-10-6-9-14-7-4-5-8-15(14)11-19/h4-5,7-8,13,16,18H,6,9-12H2,1-3H3
InChIKeyZIXVLYUMIOATFA-UHFFFAOYSA-N
XLogP1.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(propan-2-ylamino)-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide
CID 63152635
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357
(2S)-3-methyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-amine
CID 112736651
methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate
CID 63152884
tert-butyl N-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]carbamate
CID 174380521
2-methyl-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-ol
CID 115873061
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetohydrazide
CID 63573779
3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide
CID 63573604
methyl 3-(4,4-dimethylpiperidin-1-yl)-2-(propan-2-ylamino)propanoate
CID 62930775
methyl 3-(4-tert-butylpiperidin-1-yl)-2-(propan-2-ylamino)propanoate
CID 62091822
methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 63028394

Frequently Asked Questions

What is the IUPAC name of methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate?
The IUPAC name of methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate (CID 63153254) is methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate.
What is the SMILES notation for methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate?
The canonical SMILES for methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate is COC(=O)C(CN1CCCc2ccccc2C1)NC(C)C.
What is the InChIKey of methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate?
The InChIKey is ZIXVLYUMIOATFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(2)18-16(17(20)21-3)12-19-10-6-9-14-7-4-5-8-15(14)11-19/h4-5,7-8,13,16,18H,6,9-12H2,1-3H3.
What are the key properties of methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate?
methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate has a molecular weight of 290.41 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate is sourced from PubChem (CID 63153254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).