(Z)-2-amino-3-[amino(benzyl)amino]-N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide

C20H22ClN5O2 — CID 163916472

About (Z)-2-amino-3-[amino(benzyl)amino]-N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide

(Z)-2-amino-3-[amino(benzyl)amino]-N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide (PubChem CID 163916472) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino(benzyl)amino]-N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-3-[amino(benzyl)amino]-N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide
• PubChem CID: 163916472
• Molecular Formula: C20H22ClN5O2
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.15
• IUPAC Name: (Z)-2-amino-3-[amino(benzyl)amino]-N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide
• SMILES: N/C(=C\N(N)Cc1ccccc1)C(=O)NC1CCc2ccc(Cl)cc2NC1=O
• InChI: InChI=1S/C20H22ClN5O2/c21-15-8-6-14-7-9-17(20(28)25-18(14)10-15)24-19(27)16(22)12-26(23)11-13-4-2-1-3-5-13/h1-6,8,10,12,17H,7,9,11,22-23H2,(H,24,27)(H,25,28)/b16-12-
• InChIKey: QWRRFVJYHNCAOA-VBKFSLOCSA-N
• XLogP: 1.89
• TPSA: 113.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[amino(benzyl)amino]-N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide?

The IUPAC name of (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) is (Z)-2-amino-3-[amino(benzyl)amino]-N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-amino-3-[amino(benzyl)amino]-N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-amino-3-[amino(benzyl)amino]-N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide is N/C(=C\N(N)Cc1ccccc1)C(=O)NC1CCc2ccc(Cl)cc2NC1=O.

What is the InChIKey of (Z)-2-amino-3-[amino(benzyl)amino]-N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide?

The InChIKey is QWRRFVJYHNCAOA-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c21-15-8-6-14-7-9-17(20(28)25-18(14)10-15)24-19(27)16(22)12-26(23)11-13-4-2-1-3-5-13/h1-6,8,10,12,17H,7,9,11,22-23H2,(H,24,27)(H,25,28)/b16-12-.

What are the key properties of (Z)-2-amino-3-[amino(benzyl)amino]-N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide?

(Z)-2-amino-3-[amino(benzyl)amino]-N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide has a molecular weight of 399.88 g/mol, XLogP of 1.89, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-3-[amino(benzyl)amino]-N-(8-chloro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)prop-2-enamide is sourced from PubChem (CID 163916472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).