3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide

C21H29N5O3 — CID 167210958

About 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide

3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide (PubChem CID 167210958) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide.

Molecular Properties

• Compound Name: 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide
• PubChem CID: 167210958
• Molecular Formula: C21H29N5O3
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.23
• IUPAC Name: 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide
• SMILES: CNC/C(N)=C/N(N)C(CC(=O)NO)Cc1cccc(-c2ccc(CO)cc2)c1
• InChI: InChI=1S/C21H29N5O3/c1-24-12-19(22)13-26(23)20(11-21(28)25-29)10-16-3-2-4-18(9-16)17-7-5-15(14-27)6-8-17/h2-9,13,20,24,27,29H,10-12,14,22-23H2,1H3,(H,25,28)/b19-13-
• InChIKey: ZNHJNOFBOIXRFA-UYRXBGFRSA-N
• XLogP: 0.85
• TPSA: 136.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide?

The IUPAC name of 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide (CID 167210958) is 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide.

What is the SMILES notation for 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide?

The canonical SMILES for 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide is CNC/C(N)=C/N(N)C(CC(=O)NO)Cc1cccc(-c2ccc(CO)cc2)c1.

What is the InChIKey of 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide?

The InChIKey is ZNHJNOFBOIXRFA-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-24-12-19(22)13-26(23)20(11-21(28)25-29)10-16-3-2-4-18(9-16)17-7-5-15(14-27)6-8-17/h2-9,13,20,24,27,29H,10-12,14,22-23H2,1H3,(H,25,28)/b19-13-.

What are the key properties of 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide?

3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide has a molecular weight of 399.50 g/mol, XLogP of 0.85, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[(Z)-2-amino-3-(methylamino)prop-1-enyl]amino]-N-hydroxy-4-[3-[4-(hydroxymethyl)phenyl]phenyl]butanamide is sourced from PubChem (CID 167210958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).