(2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide

C21H31N3O2 — CID 92886794

IUPAC(2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
SMILESC[C@@H]1CCCCN1CCNC(=O)[C@@H](C)N1C(=O)CCCc2ccccc21
InChIInChI=1S/C21H31N3O2/c1-16-8-5-6-14-23(16)15-13-22-21(26)17(2)24-19-11-4-3-9-18(19)10-7-12-20(24)25/h3-4,9,11,16-17H,5-8,10,12-15H2,1-2H3,(H,22,26)/t16-,17-/m1/s1
InChIKeyGYDDIDNKWJGAID-IAGOWNOFSA-N
MW357.50 g/mol
LogP2.73
Rot. Bonds5

About (2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide

(2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide (PubChem CID 92886794) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
PubChem CID92886794
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
SMILESC[C@@H]1CCCCN1CCNC(=O)[C@@H](C)N1C(=O)CCCc2ccccc21
InChIInChI=1S/C21H31N3O2/c1-16-8-5-6-14-23(16)15-13-22-21(26)17(2)24-19-11-4-3-9-18(19)10-7-12-20(24)25/h3-4,9,11,16-17H,5-8,10,12-15H2,1-2H3,(H,22,26)/t16-,17-/m1/s1
InChIKeyGYDDIDNKWJGAID-IAGOWNOFSA-N
XLogP2.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-cyclopentyl-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 92886787
(2S)-N-[3-(cyclopropylamino)-3-oxopropyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831171
(2S)-N-(furan-2-ylmethyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831120
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 46276085
N-[(3-fluorophenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 50758149
N-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 110211041
2-amino-N-[2-(2-methylpiperidin-1-yl)ethyl]-3-phenylpropanamide
CID 119850923
N-[2-(2-methylpiperidin-1-yl)ethyl]-2-phenylmethoxypropanamide
CID 47035903
(2R)-N-(3-ethoxypropyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
CID 92886750
N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-methylsulfanylbenzamide
CID 94115261
N-[(2-chlorophenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
CID 50758024
(2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831115

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The IUPAC name of (2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide (CID 92886794) is (2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The canonical SMILES for (2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide is C[C@@H]1CCCCN1CCNC(=O)[C@@H](C)N1C(=O)CCCc2ccccc21.
What is the InChIKey of (2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The InChIKey is GYDDIDNKWJGAID-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16-8-5-6-14-23(16)15-13-22-21(26)17(2)24-19-11-4-3-9-18(19)10-7-12-20(24)25/h3-4,9,11,16-17H,5-8,10,12-15H2,1-2H3,(H,22,26)/t16-,17-/m1/s1.
What are the key properties of (2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
(2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide has a molecular weight of 357.50 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide is sourced from PubChem (CID 92886794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).