(E)-2-amino-3-(butoxymethylamino)-3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide

C22H39N7O — CID 145477293

About (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide

(E)-2-amino-3-(butoxymethylamino)-3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide (PubChem CID 145477293) has the molecular formula C22H39N7O and a molecular weight of 417.60 g/mol. Its IUPAC name is (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide.

Molecular Properties

• Compound Name: (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide
• PubChem CID: 145477293
• Molecular Formula: C22H39N7O
• Molecular Weight: 417.60 g/mol
• Exact Mass: 417.32
• IUPAC Name: (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide
• SMILES: [H]/N=C(N=C)/C(N)=C(\NCOCCCC)NCc1ccc(CN(C)CCN(C)C)cc1
• InChI: InChI=1S/C22H39N7O/c1-6-7-14-30-17-27-22(20(23)21(24)25-2)26-15-18-8-10-19(11-9-18)16-29(5)13-12-28(3)4/h8-11,24,26-27H,2,6-7,12-17,23H2,1,3-5H3/b22-20+,24-21-
• InChIKey: NEKYAHQKQAMBMQ-RSMOVNCBSA-N
• XLogP: 1.94
• TPSA: 102.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.60
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide?

The IUPAC name of (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide (CID 145477293) is (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide.

What is the SMILES notation for (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide?

The canonical SMILES for (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide is [H]/N=C(N=C)/C(N)=C(\NCOCCCC)NCc1ccc(CN(C)CCN(C)C)cc1.

What is the InChIKey of (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide?

The InChIKey is NEKYAHQKQAMBMQ-RSMOVNCBSA-N. The full InChI is InChI=1S/C22H39N7O/c1-6-7-14-30-17-27-22(20(23)21(24)25-2)26-15-18-8-10-19(11-9-18)16-29(5)13-12-28(3)4/h8-11,24,26-27H,2,6-7,12-17,23H2,1,3-5H3/b22-20+,24-21-.

What are the key properties of (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide?

(E)-2-amino-3-(butoxymethylamino)-3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide has a molecular weight of 417.60 g/mol, XLogP of 1.94, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-(butoxymethylamino)-3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide is sourced from PubChem (CID 145477293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).