N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C17H27IN4O2 — CID 110918381

IUPACN-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESCCNC(=NCc1cccc(NC(=O)C2CCCO2)c1)NCC.I
InChIInChI=1S/C17H26N4O2.HI/c1-3-18-17(19-4-2)20-12-13-7-5-8-14(11-13)21-16(22)15-9-6-10-23-15;/h5,7-8,11,15H,3-4,6,9-10,12H2,1-2H3,(H,21,22)(H2,18,19,20);1H
InChIKeyXQMYBRZMUIAYKK-UHFFFAOYSA-N
MW446.33 g/mol
LogP2.50
Rot. Bonds6

About N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 110918381) has the molecular formula C17H27IN4O2 and a molecular weight of 446.33 g/mol. Its IUPAC name is N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
PubChem CID110918381
Molecular FormulaC17H27IN4O2
Molecular Weight446.33 g/mol
Exact Mass446.12
IUPAC NameN-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESCCNC(=NCc1cccc(NC(=O)C2CCCO2)c1)NCC.I
InChIInChI=1S/C17H26N4O2.HI/c1-3-18-17(19-4-2)20-12-13-7-5-8-14(11-13)21-16(22)15-9-6-10-23-15;/h5,7-8,11,15H,3-4,6,9-10,12H2,1-2H3,(H,21,22)(H2,18,19,20);1H
InChIKeyXQMYBRZMUIAYKK-UHFFFAOYSA-N
XLogP2.50
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110952623
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110952624
N-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110990212
N-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111178604
N-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111244658
N-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111256464
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111900989
N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111357775
N-[3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111623425
N-[3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111898990
N-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111627349
N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111174265

Frequently Asked Questions

What is the IUPAC name of N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 110918381) is N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is CCNC(=NCc1cccc(NC(=O)C2CCCO2)c1)NCC.I.
What is the InChIKey of N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The InChIKey is XQMYBRZMUIAYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.HI/c1-3-18-17(19-4-2)20-12-13-7-5-8-14(11-13)21-16(22)15-9-6-10-23-15;/h5,7-8,11,15H,3-4,6,9-10,12H2,1-2H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 446.33 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 110918381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).