(E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide

C22H38N6O2 — CID 145477282

IUPAC(E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CN(C(C)C)C(C)C)cc1
InChIInChI=1S/C22H38N6O2/c1-16(2)28(17(3)4)14-19-9-7-18(8-10-19)13-26-22(20(23)21(24)25-5)27-15-30-12-11-29-6/h7-10,16-17,24,26-27H,5,11-15,23H2,1-4,6H3/b22-20+,24-21-
InChIKeyALFDJRDCEUPHSQ-RSMOVNCBSA-N
MW418.59 g/mol
LogP2.41
Rot. Bonds14

About (E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide

(E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide (PubChem CID 145477282) has the molecular formula C22H38N6O2 and a molecular weight of 418.59 g/mol. Its IUPAC name is (E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide.

Molecular Properties

Compound Name(E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
PubChem CID145477282
Molecular FormulaC22H38N6O2
Molecular Weight418.59 g/mol
Exact Mass418.31
IUPAC Name(E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CN(C(C)C)C(C)C)cc1
InChIInChI=1S/C22H38N6O2/c1-16(2)28(17(3)4)14-19-9-7-18(8-10-19)13-26-22(20(23)21(24)25-5)27-15-30-12-11-29-6/h7-10,16-17,24,26-27H,5,11-15,23H2,1-4,6H3/b22-20+,24-21-
InChIKeyALFDJRDCEUPHSQ-RSMOVNCBSA-N
XLogP2.41
TPSA107.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
The IUPAC name of (E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide (CID 145477282) is (E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide.
What is the SMILES notation for (E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
The canonical SMILES for (E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide is [H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CN(C(C)C)C(C)C)cc1.
What is the InChIKey of (E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
The InChIKey is ALFDJRDCEUPHSQ-RSMOVNCBSA-N. The full InChI is InChI=1S/C22H38N6O2/c1-16(2)28(17(3)4)14-19-9-7-18(8-10-19)13-26-22(20(23)21(24)25-5)27-15-30-12-11-29-6/h7-10,16-17,24,26-27H,5,11-15,23H2,1-4,6H3/b22-20+,24-21-.
What are the key properties of (E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
(E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide has a molecular weight of 418.59 g/mol, XLogP of 2.41, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-[[4-[[di(propan-2-yl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide is sourced from PubChem (CID 145477282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).