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

C21H36N6O3 — CID 145477287

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

(E)-2-amino-3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methylamino]-3-(butoxymethylamino)-N-methylideneprop-2-enimidamide (PubChem CID 145477287) has the molecular formula C21H36N6O3 and a molecular weight of 420.56 g/mol. Its IUPAC name is (E)-2-amino-3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methylamino]-3-(butoxymethylamino)-N-methylideneprop-2-enimidamide.

Molecular Properties

• Compound Name: (E)-2-amino-3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methylamino]-3-(butoxymethylamino)-N-methylideneprop-2-enimidamide
• PubChem CID: 145477287
• Molecular Formula: C21H36N6O3
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.28
• IUPAC Name: (E)-2-amino-3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methylamino]-3-(butoxymethylamino)-N-methylideneprop-2-enimidamide
• SMILES: [H]/N=C(N=C)/C(N)=C(\NCOCCCC)NCc1ccc(CN(CCO)CCO)cc1
• InChI: InChI=1S/C21H36N6O3/c1-3-4-13-30-16-26-21(19(22)20(23)24-2)25-14-17-5-7-18(8-6-17)15-27(9-11-28)10-12-29/h5-8,23,25-26,28-29H,2-4,9-16,22H2,1H3/b21-19+,23-20-
• InChIKey: SRNVLSADXZSUBP-MVSHJXIBSA-N
• XLogP: 0.73
• TPSA: 139.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methylamino]-3-(butoxymethylamino)-N-methylideneprop-2-enimidamide?

The IUPAC name of (E)-2-amino-3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methylamino]-3-(butoxymethylamino)-N-methylideneprop-2-enimidamide (CID 145477287) is (E)-2-amino-3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methylamino]-3-(butoxymethylamino)-N-methylideneprop-2-enimidamide.

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

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

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

The InChIKey is SRNVLSADXZSUBP-MVSHJXIBSA-N. The full InChI is InChI=1S/C21H36N6O3/c1-3-4-13-30-16-26-21(19(22)20(23)24-2)25-14-17-5-7-18(8-6-17)15-27(9-11-28)10-12-29/h5-8,23,25-26,28-29H,2-4,9-16,22H2,1H3/b21-19+,23-20-.

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

(E)-2-amino-3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methylamino]-3-(butoxymethylamino)-N-methylideneprop-2-enimidamide has a molecular weight of 420.56 g/mol, XLogP of 0.73, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-[[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]methylamino]-3-(butoxymethylamino)-N-methylideneprop-2-enimidamide is sourced from PubChem (CID 145477287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).