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

C22H36N6O2 — CID 145477261

IUPAC(E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CNC2CCCCC2)cc1
InChIInChI=1S/C22H36N6O2/c1-25-21(24)20(23)22(28-16-30-13-12-29-2)27-15-18-10-8-17(9-11-18)14-26-19-6-4-3-5-7-19/h8-11,19,24,26-28H,1,3-7,12-16,23H2,2H3/b22-20+,24-21-
InChIKeyFMVSPRAGCHCYJE-RSMOVNCBSA-N
MW416.57 g/mol
LogP2.21
Rot. Bonds13

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

(E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide (PubChem CID 145477261) has the molecular formula C22H36N6O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is (E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide.

Molecular Properties

Compound Name(E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
PubChem CID145477261
Molecular FormulaC22H36N6O2
Molecular Weight416.57 g/mol
Exact Mass416.29
IUPAC Name(E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CNC2CCCCC2)cc1
InChIInChI=1S/C22H36N6O2/c1-25-21(24)20(23)22(28-16-30-13-12-29-2)27-15-18-10-8-17(9-11-18)14-26-19-6-4-3-5-7-19/h8-11,19,24,26-28H,1,3-7,12-16,23H2,2H3/b22-20+,24-21-
InChIKeyFMVSPRAGCHCYJE-RSMOVNCBSA-N
XLogP2.21
TPSA116.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.21
H-Bond Donors ≤ 55
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'}

Analyze (E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
The IUPAC name of (E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide (CID 145477261) is (E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide.
What is the SMILES notation for (E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
The canonical SMILES for (E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide is [H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CNC2CCCCC2)cc1.
What is the InChIKey of (E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
The InChIKey is FMVSPRAGCHCYJE-RSMOVNCBSA-N. The full InChI is InChI=1S/C22H36N6O2/c1-25-21(24)20(23)22(28-16-30-13-12-29-2)27-15-18-10-8-17(9-11-18)14-26-19-6-4-3-5-7-19/h8-11,19,24,26-28H,1,3-7,12-16,23H2,2H3/b22-20+,24-21-.
What are the key properties of (E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
(E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide has a molecular weight of 416.57 g/mol, XLogP of 2.21, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide is sourced from PubChem (CID 145477261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).