(2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide

C22H26N2O3 — CID 92742616

IUPAC(2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
SMILESCC[C@@H](C(=O)NCc1cccc(OC)c1)N1C(=O)CCCc2ccccc21
InChIInChI=1S/C22H26N2O3/c1-3-19(22(26)23-15-16-8-6-11-18(14-16)27-2)24-20-12-5-4-9-17(20)10-7-13-21(24)25/h4-6,8-9,11-12,14,19H,3,7,10,13,15H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyACENYMQIUAUUBS-IBGZPJMESA-N
MW366.46 g/mol
LogP3.46
Rot. Bonds6

About (2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide

(2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide (PubChem CID 92742616) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
PubChem CID92742616
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
SMILESCC[C@@H](C(=O)NCc1cccc(OC)c1)N1C(=O)CCCc2ccccc21
InChIInChI=1S/C22H26N2O3/c1-3-19(22(26)23-15-16-8-6-11-18(14-16)27-2)24-20-12-5-4-9-17(20)10-7-13-21(24)25/h4-6,8-9,11-12,14,19H,3,7,10,13,15H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyACENYMQIUAUUBS-IBGZPJMESA-N
XLogP3.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-benzyl-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide
CID 92742614
N-[(3-fluorophenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 50758149
N-[(3-chlorophenyl)methyl]-2-(2,5-dioxopyrrolidin-1-yl)butanamide
CID 118729021
1-[1-(azepan-1-yl)-1-oxobutan-2-yl]-4,5-dihydro-3H-1-benzazepin-2-one
CID 46276095
1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 50758044
2-(3-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]butanamide
CID 53284474
(2R)-N-[(3-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92688907
N-[(3-methoxyphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 47111335
N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-2-(3-methoxyphenyl)acetamide
CID 53125892
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-2-(3-methoxyphenyl)acetamide
CID 53125928
(2S)-2-acetamido-N-[(3-methoxyphenyl)methyl]propanamide
CID 34819984
1-[(3-methoxyphenyl)methyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea
CID 108898313

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide?
The IUPAC name of (2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide (CID 92742616) is (2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide.
What is the SMILES notation for (2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide?
The canonical SMILES for (2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide is CC[C@@H](C(=O)NCc1cccc(OC)c1)N1C(=O)CCCc2ccccc21.
What is the InChIKey of (2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide?
The InChIKey is ACENYMQIUAUUBS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-19(22(26)23-15-16-8-6-11-18(14-16)27-2)24-20-12-5-4-9-17(20)10-7-13-21(24)25/h4-6,8-9,11-12,14,19H,3,7,10,13,15H2,1-2H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide?
(2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide has a molecular weight of 366.46 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-methoxyphenyl)methyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)butanamide is sourced from PubChem (CID 92742616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).