N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C22H29IN4O2 — CID 110952623

IUPACN-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCc1ccccc1.I
InChIInChI=1S/C22H28N4O2.HI/c1-2-23-22(24-15-17-8-4-3-5-9-17)25-16-18-10-6-11-19(14-18)26-21(27)20-12-7-13-28-20;/h3-6,8-11,14,20H,2,7,12-13,15-16H2,1H3,(H,26,27)(H2,23,24,25);1H
InChIKeyBZQMJVBEIAUOCW-UHFFFAOYSA-N
MW508.40 g/mol
LogP3.68
Rot. Bonds7

About N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 110952623) has the molecular formula C22H29IN4O2 and a molecular weight of 508.40 g/mol. Its IUPAC name is N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
PubChem CID110952623
Molecular FormulaC22H29IN4O2
Molecular Weight508.40 g/mol
Exact Mass508.13
IUPAC NameN-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCc1ccccc1.I
InChIInChI=1S/C22H28N4O2.HI/c1-2-23-22(24-15-17-8-4-3-5-9-17)25-16-18-10-6-11-19(14-18)26-21(27)20-12-7-13-28-20;/h3-6,8-11,14,20H,2,7,12-13,15-16H2,1H3,(H,26,27)(H2,23,24,25);1H
InChIKeyBZQMJVBEIAUOCW-UHFFFAOYSA-N
XLogP3.68
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 53.68
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
CID 110952624
N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110918381
N-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111244658
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111900989
N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111174265
N-[3-[[[ethylamino-[(3-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111250637
N-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110990212
N-[3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111898990
N-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111603062
N-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111259071
N-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111178604
N-[3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111004921

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 110952623) is N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCc1ccccc1.I.
What is the InChIKey of N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The InChIKey is BZQMJVBEIAUOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.HI/c1-2-23-22(24-15-17-8-4-3-5-9-17)25-16-18-10-6-11-19(14-18)26-21(27)20-12-7-13-28-20;/h3-6,8-11,14,20H,2,7,12-13,15-16H2,1H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 110952623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).