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

C20H34N6O3 — CID 145477256

IUPAC(E)-2-amino-3-(2-methoxyethoxymethylamino)-3-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CN(C)CCOC)cc1
InChIInChI=1S/C20H34N6O3/c1-23-19(22)18(21)20(25-15-29-12-11-28-4)24-13-16-5-7-17(8-6-16)14-26(2)9-10-27-3/h5-8,22,24-25H,1,9-15,21H2,2-4H3/b20-18+,22-19-
InChIKeyQGWDSQZUOZZZOP-IRZJRCTOSA-N
MW406.53 g/mol
LogP0.87
Rot. Bonds15

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

(E)-2-amino-3-(2-methoxyethoxymethylamino)-3-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide (PubChem CID 145477256) has the molecular formula C20H34N6O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (E)-2-amino-3-(2-methoxyethoxymethylamino)-3-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide.

Molecular Properties

Compound Name(E)-2-amino-3-(2-methoxyethoxymethylamino)-3-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide
PubChem CID145477256
Molecular FormulaC20H34N6O3
Molecular Weight406.53 g/mol
Exact Mass406.27
IUPAC Name(E)-2-amino-3-(2-methoxyethoxymethylamino)-3-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CN(C)CCOC)cc1
InChIInChI=1S/C20H34N6O3/c1-23-19(22)18(21)20(25-15-29-12-11-28-4)24-13-16-5-7-17(8-6-16)14-26(2)9-10-27-3/h5-8,22,24-25H,1,9-15,21H2,2-4H3/b20-18+,22-19-
InChIKeyQGWDSQZUOZZZOP-IRZJRCTOSA-N
XLogP0.87
TPSA117.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(2-methoxyethoxymethylamino)-3-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide?
The IUPAC name of (E)-2-amino-3-(2-methoxyethoxymethylamino)-3-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide (CID 145477256) is (E)-2-amino-3-(2-methoxyethoxymethylamino)-3-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide.
What is the SMILES notation for (E)-2-amino-3-(2-methoxyethoxymethylamino)-3-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide?
The canonical SMILES for (E)-2-amino-3-(2-methoxyethoxymethylamino)-3-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide is [H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CN(C)CCOC)cc1.
What is the InChIKey of (E)-2-amino-3-(2-methoxyethoxymethylamino)-3-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide?
The InChIKey is QGWDSQZUOZZZOP-IRZJRCTOSA-N. The full InChI is InChI=1S/C20H34N6O3/c1-23-19(22)18(21)20(25-15-29-12-11-28-4)24-13-16-5-7-17(8-6-16)14-26(2)9-10-27-3/h5-8,22,24-25H,1,9-15,21H2,2-4H3/b20-18+,22-19-.
What are the key properties of (E)-2-amino-3-(2-methoxyethoxymethylamino)-3-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide?
(E)-2-amino-3-(2-methoxyethoxymethylamino)-3-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide has a molecular weight of 406.53 g/mol, XLogP of 0.87, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(2-methoxyethoxymethylamino)-3-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide is sourced from PubChem (CID 145477256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).