(E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide

C19H28FN5O — CID 155240112

IUPAC(E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide
SMILESC=CNC(=N\Cc1c(F)ccc2c1CCO2)/C(C)=C/N(C)N(C)N(C)C
InChIInChI=1S/C19H28FN5O/c1-7-21-19(14(2)13-24(5)25(6)23(3)4)22-12-16-15-10-11-26-18(15)9-8-17(16)20/h7-9,13H,1,10-12H2,2-6H3,(H,21,22)/b14-13+
InChIKeyJOKDNRDLMVNPRN-BUHFOSPRSA-N
MW361.47 g/mol
LogP2.55
Rot. Bonds7

About (E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide

(E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide (PubChem CID 155240112) has the molecular formula C19H28FN5O and a molecular weight of 361.47 g/mol. Its IUPAC name is (E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide.

Molecular Properties

Compound Name(E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide
PubChem CID155240112
Molecular FormulaC19H28FN5O
Molecular Weight361.47 g/mol
Exact Mass361.23
IUPAC Name(E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide
SMILESC=CNC(=N\Cc1c(F)ccc2c1CCO2)/C(C)=C/N(C)N(C)N(C)C
InChIInChI=1S/C19H28FN5O/c1-7-21-19(14(2)13-24(5)25(6)23(3)4)22-12-16-15-10-11-26-18(15)9-8-17(16)20/h7-9,13H,1,10-12H2,2-6H3,(H,21,22)/b14-13+
InChIKeyJOKDNRDLMVNPRN-BUHFOSPRSA-N
XLogP2.55
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide?
The IUPAC name of (E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide (CID 155240112) is (E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide.
What is the SMILES notation for (E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide?
The canonical SMILES for (E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide is C=CNC(=N\Cc1c(F)ccc2c1CCO2)/C(C)=C/N(C)N(C)N(C)C.
What is the InChIKey of (E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide?
The InChIKey is JOKDNRDLMVNPRN-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H28FN5O/c1-7-21-19(14(2)13-24(5)25(6)23(3)4)22-12-16-15-10-11-26-18(15)9-8-17(16)20/h7-9,13H,1,10-12H2,2-6H3,(H,21,22)/b14-13+.
What are the key properties of (E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide?
(E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide has a molecular weight of 361.47 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[dimethylamino(methyl)amino]-methylamino]-N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylprop-2-enimidamide is sourced from PubChem (CID 155240112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).