4-[2-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C20H27N5O3 — CID 88873823

About 4-[2-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[2-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 88873823) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[2-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• PubChem CID: 88873823
• Molecular Formula: C20H27N5O3
• Molecular Weight: 385.47 g/mol
• Exact Mass: 385.21
• IUPAC Name: 4-[2-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
• SMILES: C[C@@H](N)[C@H](NC(=O)c1ccc(-c2ccccc2CNCCN)cc1)C(=O)NO
• InChI: InChI=1S/C20H27N5O3/c1-13(22)18(20(27)25-28)24-19(26)15-8-6-14(7-9-15)17-5-3-2-4-16(17)12-23-11-10-21/h2-9,13,18,23,28H,10-12,21-22H2,1H3,(H,24,26)(H,25,27)/t13-,18+/m1/s1
• InChIKey: MUOUZWMZAARLKG-ACJLOTCBSA-N
• XLogP: 0.35
• TPSA: 142.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.47
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[2-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-[2-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 88873823) is 4-[2-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-[2-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-[2-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is C[C@@H](N)[C@H](NC(=O)c1ccc(-c2ccccc2CNCCN)cc1)C(=O)NO.

What is the InChIKey of 4-[2-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

The InChIKey is MUOUZWMZAARLKG-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-13(22)18(20(27)25-28)24-19(26)15-8-6-14(7-9-15)17-5-3-2-4-16(17)12-23-11-10-21/h2-9,13,18,23,28H,10-12,21-22H2,1H3,(H,24,26)(H,25,27)/t13-,18+/m1/s1.

What are the key properties of 4-[2-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?

4-[2-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 385.47 g/mol, XLogP of 0.35, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 88873823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).