[2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea

C20H23N3O2 — CID 129358618

IUPAC[2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea
SMILESC[C@H]1[C@@H](c2ccccc2)c2ccccc2CCN1C(=O)CNC(N)=O
InChIInChI=1S/C20H23N3O2/c1-14-19(16-8-3-2-4-9-16)17-10-6-5-7-15(17)11-12-23(14)18(24)13-22-20(21)25/h2-10,14,19H,11-13H2,1H3,(H3,21,22,25)/t14-,19-/m0/s1
InChIKeyPJPYWQFAWWCPSS-LIRRHRJNSA-N
MW337.42 g/mol
LogP2.26
Rot. Bonds3

About [2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea

[2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea (PubChem CID 129358618) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is [2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name[2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea
PubChem CID129358618
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name[2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea
SMILESC[C@H]1[C@@H](c2ccccc2)c2ccccc2CCN1C(=O)CNC(N)=O
InChIInChI=1S/C20H23N3O2/c1-14-19(16-8-3-2-4-9-16)17-10-6-5-7-15(17)11-12-23(14)18(24)13-22-20(21)25/h2-10,14,19H,11-13H2,1H3,(H3,21,22,25)/t14-,19-/m0/s1
InChIKeyPJPYWQFAWWCPSS-LIRRHRJNSA-N
XLogP2.26
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea with MolForge

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Related Compounds

[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone
CID 129359138
2-[[(2R)-2-hydroxypropyl]amino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 25119164
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide
CID 46829598
4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-propylbutanamide
CID 129384270
2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396592
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
ethyl 2-[[methyl-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamoyl]amino]acetate
CID 42710564
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-phenylethyl)butanamide
CID 46829826
1-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 18477073
1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 82506899
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
2-[2-[(3-methoxybenzoyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120520980

Frequently Asked Questions

What is the IUPAC name of [2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea?
The IUPAC name of [2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea (CID 129358618) is [2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea.
What is the SMILES notation for [2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea?
The canonical SMILES for [2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea is C[C@H]1[C@@H](c2ccccc2)c2ccccc2CCN1C(=O)CNC(N)=O.
What is the InChIKey of [2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea?
The InChIKey is PJPYWQFAWWCPSS-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-19(16-8-3-2-4-9-16)17-10-6-5-7-15(17)11-12-23(14)18(24)13-22-20(21)25/h2-10,14,19H,11-13H2,1H3,(H3,21,22,25)/t14-,19-/m0/s1.
What are the key properties of [2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea?
[2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea has a molecular weight of 337.42 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea is sourced from PubChem (CID 129358618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).