(Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide

C20H22N4O2 — CID 134354170

IUPAC(Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide
SMILESN/C(=C\NCc1ccccc1)C(=O)NC1CCc2ccccc2NC1=O
InChIInChI=1S/C20H22N4O2/c21-16(13-22-12-14-6-2-1-3-7-14)19(25)24-18-11-10-15-8-4-5-9-17(15)23-20(18)26/h1-9,13,18,22H,10-12,21H2,(H,23,26)(H,24,25)/b16-13-
InChIKeyINRQBDNQCCZZQY-SSZFMOIBSA-N
MW350.42 g/mol
LogP1.65
Rot. Bonds5

About (Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide

(Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide (PubChem CID 134354170) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide
PubChem CID134354170
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide
SMILESN/C(=C\NCc1ccccc1)C(=O)NC1CCc2ccccc2NC1=O
InChIInChI=1S/C20H22N4O2/c21-16(13-22-12-14-6-2-1-3-7-14)19(25)24-18-11-10-15-8-4-5-9-17(15)23-20(18)26/h1-9,13,18,22H,10-12,21H2,(H,23,26)(H,24,25)/b16-13-
InChIKeyINRQBDNQCCZZQY-SSZFMOIBSA-N
XLogP1.65
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide with MolForge

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Related Compounds

N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-phenylacetamide
CID 139617273
(Z)-2-amino-3-[amino(benzyl)amino]-N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide
CID 163916472
3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]propanamide
CID 103313171
2-methyl-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]propanamide
CID 103313209
3-amino-3-methyl-N-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]butanamide
CID 18651454
3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313096
5-benzyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 90345429
5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 90345427
3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313451
3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313133
ethyl (2S)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-phenylbutanoate
CID 11772976
(Z)-4-[(2-fluorophenyl)methylamino]-2-methylidene-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pent-3-enamide
CID 134354099

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide?
The IUPAC name of (Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide (CID 134354170) is (Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide is N/C(=C\NCc1ccccc1)C(=O)NC1CCc2ccccc2NC1=O.
What is the InChIKey of (Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide?
The InChIKey is INRQBDNQCCZZQY-SSZFMOIBSA-N. The full InChI is InChI=1S/C20H22N4O2/c21-16(13-22-12-14-6-2-1-3-7-14)19(25)24-18-11-10-15-8-4-5-9-17(15)23-20(18)26/h1-9,13,18,22H,10-12,21H2,(H,23,26)(H,24,25)/b16-13-.
What are the key properties of (Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide?
(Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 1.65, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-(benzylamino)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide is sourced from PubChem (CID 134354170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).