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

C21H36N6O2 — CID 145477271

IUPAC(E)-2-amino-3-[[4-[[butyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CN(C)CCCC)cc1
InChIInChI=1S/C21H36N6O2/c1-5-6-11-27(3)15-18-9-7-17(8-10-18)14-25-21(19(22)20(23)24-2)26-16-29-13-12-28-4/h7-10,23,25-26H,2,5-6,11-16,22H2,1,3-4H3/b21-19+,23-20-
InChIKeyPVSWOGNFXCECBF-MVSHJXIBSA-N
MW404.56 g/mol
LogP2.02
Rot. Bonds15

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

(E)-2-amino-3-[[4-[[butyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide (PubChem CID 145477271) has the molecular formula C21H36N6O2 and a molecular weight of 404.56 g/mol. Its IUPAC name is (E)-2-amino-3-[[4-[[butyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide.

Molecular Properties

Compound Name(E)-2-amino-3-[[4-[[butyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
PubChem CID145477271
Molecular FormulaC21H36N6O2
Molecular Weight404.56 g/mol
Exact Mass404.29
IUPAC Name(E)-2-amino-3-[[4-[[butyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CN(C)CCCC)cc1
InChIInChI=1S/C21H36N6O2/c1-5-6-11-27(3)15-18-9-7-17(8-10-18)14-25-21(19(22)20(23)24-2)26-16-29-13-12-28-4/h7-10,23,25-26H,2,5-6,11-16,22H2,1,3-4H3/b21-19+,23-20-
InChIKeyPVSWOGNFXCECBF-MVSHJXIBSA-N
XLogP2.02
TPSA107.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.02
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-[[butyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
The IUPAC name of (E)-2-amino-3-[[4-[[butyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide (CID 145477271) is (E)-2-amino-3-[[4-[[butyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide.
What is the SMILES notation for (E)-2-amino-3-[[4-[[butyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
The canonical SMILES for (E)-2-amino-3-[[4-[[butyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide is [H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CN(C)CCCC)cc1.
What is the InChIKey of (E)-2-amino-3-[[4-[[butyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
The InChIKey is PVSWOGNFXCECBF-MVSHJXIBSA-N. The full InChI is InChI=1S/C21H36N6O2/c1-5-6-11-27(3)15-18-9-7-17(8-10-18)14-25-21(19(22)20(23)24-2)26-16-29-13-12-28-4/h7-10,23,25-26H,2,5-6,11-16,22H2,1,3-4H3/b21-19+,23-20-.
What are the key properties of (E)-2-amino-3-[[4-[[butyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
(E)-2-amino-3-[[4-[[butyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide has a molecular weight of 404.56 g/mol, XLogP of 2.02, 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-[[4-[[butyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide is sourced from PubChem (CID 145477271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).