2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide

C21H27N3O2 — CID 67458089

IUPAC2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide
SMILESCN1CCc2ccc(NC(=O)C(C)(N)Cc3ccc(O)cc3)cc2CC1
InChIInChI=1S/C21H27N3O2/c1-21(22,14-15-3-7-19(25)8-4-15)20(26)23-18-6-5-16-9-11-24(2)12-10-17(16)13-18/h3-8,13,25H,9-12,14,22H2,1-2H3,(H,23,26)
InChIKeyLSLYHTKGMZVIOS-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.32
Rot. Bonds4

About 2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide

2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide (PubChem CID 67458089) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide
PubChem CID67458089
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide
SMILESCN1CCc2ccc(NC(=O)C(C)(N)Cc3ccc(O)cc3)cc2CC1
InChIInChI=1S/C21H27N3O2/c1-21(22,14-15-3-7-19(25)8-4-15)20(26)23-18-6-5-16-9-11-24(2)12-10-17(16)13-18/h3-8,13,25H,9-12,14,22H2,1-2H3,(H,23,26)
InChIKeyLSLYHTKGMZVIOS-UHFFFAOYSA-N
XLogP2.32
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[3-(4-hydroxyphenyl)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 70320860
2-amino-N-(3-cyclopropyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-methylpropanamide
CID 70320378
3-chloro-2,2-dimethyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)propanamide
CID 82109369
4-amino-N-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylbutanamide
CID 115156870
4-amino-4-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)pentanamide
CID 115157489
(5-ethynylthiophen-2-yl) N-[2-methyl-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate
CID 87407318
2-amino-N-(1,3-dihydro-2-benzofuran-5-yl)-2-methylpentanamide
CID 113357367
2-amino-N-(2,3-dihydro-1H-inden-5-yl)-2-phenylpropanamide;hydrochloride
CID 120586675
1-benzyl-2-methyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)azetidine-2-carboxamide
CID 69174075
2-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propan-2-ol
CID 105474708
N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxolane-3-carboxamide
CID 78004870
(2R)-2-amino-3-(4-cyanophenyl)-N-(3,5-dichlorophenyl)-2-methylpropanamide
CID 59923584

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide (CID 67458089) is 2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide is CN1CCc2ccc(NC(=O)C(C)(N)Cc3ccc(O)cc3)cc2CC1.
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide?
The InChIKey is LSLYHTKGMZVIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-21(22,14-15-3-7-19(25)8-4-15)20(26)23-18-6-5-16-9-11-24(2)12-10-17(16)13-18/h3-8,13,25H,9-12,14,22H2,1-2H3,(H,23,26).
What are the key properties of 2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide?
2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide has a molecular weight of 353.47 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide is sourced from PubChem (CID 67458089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).