4-(1-amino-3-iminoprop-1-en-2-yl)-N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]benzamide

C30H35N3O4 — CID 145060771

About 4-(1-amino-3-iminoprop-1-en-2-yl)-N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]benzamide

4-(1-amino-3-iminoprop-1-en-2-yl)-N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]benzamide (PubChem CID 145060771) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-(1-amino-3-iminoprop-1-en-2-yl)-N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-(1-amino-3-iminoprop-1-en-2-yl)-N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]benzamide
• PubChem CID: 145060771
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: 4-(1-amino-3-iminoprop-1-en-2-yl)-N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]benzamide
• SMILES: [H]/N=C/C(=CN)c1ccc(C(=O)N(Cc2ccccc2OCCCCCC)C(O)(O)c2ccccc2)cc1
• InChI: InChI=1S/C30H35N3O4/c1-2-3-4-10-19-37-28-14-9-8-11-25(28)22-33(30(35,36)27-12-6-5-7-13-27)29(34)24-17-15-23(16-18-24)26(20-31)21-32/h5-9,11-18,20-21,31,35-36H,2-4,10,19,22,32H2,1H3/b26-21?,31-20+
• InChIKey: WSSBYPNZJGDCPD-BKHZCOATSA-N
• XLogP: 5.03
• TPSA: 119.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-3-iminoprop-1-en-2-yl)-N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]benzamide?

The IUPAC name of 4-(1-amino-3-iminoprop-1-en-2-yl)-N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]benzamide (CID 145060771) is 4-(1-amino-3-iminoprop-1-en-2-yl)-N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]benzamide.

What is the SMILES notation for 4-(1-amino-3-iminoprop-1-en-2-yl)-N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]benzamide?

The canonical SMILES for 4-(1-amino-3-iminoprop-1-en-2-yl)-N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]benzamide is [H]/N=C/C(=CN)c1ccc(C(=O)N(Cc2ccccc2OCCCCCC)C(O)(O)c2ccccc2)cc1.

What is the InChIKey of 4-(1-amino-3-iminoprop-1-en-2-yl)-N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]benzamide?

The InChIKey is WSSBYPNZJGDCPD-BKHZCOATSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-2-3-4-10-19-37-28-14-9-8-11-25(28)22-33(30(35,36)27-12-6-5-7-13-27)29(34)24-17-15-23(16-18-24)26(20-31)21-32/h5-9,11-18,20-21,31,35-36H,2-4,10,19,22,32H2,1H3/b26-21?,31-20+.

What are the key properties of 4-(1-amino-3-iminoprop-1-en-2-yl)-N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]benzamide?

4-(1-amino-3-iminoprop-1-en-2-yl)-N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]benzamide has a molecular weight of 501.63 g/mol, XLogP of 5.03, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-amino-3-iminoprop-1-en-2-yl)-N-[dihydroxy(phenyl)methyl]-N-[(2-hexoxyphenyl)methyl]benzamide is sourced from PubChem (CID 145060771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).