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

C24H33IN4O3 — CID 111339198

IUPACN-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCc1ccccc1OC.I
InChIInChI=1S/C24H32N4O3.HI/c1-3-25-24(26-14-13-19-9-4-5-11-21(19)30-2)27-17-18-8-6-10-20(16-18)28-23(29)22-12-7-15-31-22;/h4-6,8-11,16,22H,3,7,12-15,17H2,1-2H3,(H,28,29)(H2,25,26,27);1H
InChIKeyOOTSGLJYNBXHAF-UHFFFAOYSA-N
MW552.46 g/mol
LogP3.73
Rot. Bonds9

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

N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 111339198) has the molecular formula C24H33IN4O3 and a molecular weight of 552.46 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
PubChem CID111339198
Molecular FormulaC24H33IN4O3
Molecular Weight552.46 g/mol
Exact Mass552.16
IUPAC NameN-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCc1ccccc1OC.I
InChIInChI=1S/C24H32N4O3.HI/c1-3-25-24(26-14-13-19-9-4-5-11-21(19)30-2)27-17-18-8-6-10-20(16-18)28-23(29)22-12-7-15-31-22;/h4-6,8-11,16,22H,3,7,12-15,17H2,1-2H3,(H,28,29)(H2,25,26,27);1H
InChIKeyOOTSGLJYNBXHAF-UHFFFAOYSA-N
XLogP3.73
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110918381
N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111357775
N-[3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111193227
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110952623
N-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111349393
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110952624
N-[3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111004921
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-[[[ethylamino-[2-(6-methyl-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111973948
N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111338774
N-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110990212

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 111339198) is N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCc1ccccc1OC.I.
What is the InChIKey of N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The InChIKey is OOTSGLJYNBXHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.HI/c1-3-25-24(26-14-13-19-9-4-5-11-21(19)30-2)27-17-18-8-6-10-20(16-18)28-23(29)22-12-7-15-31-22;/h4-6,8-11,16,22H,3,7,12-15,17H2,1-2H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 552.46 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 111339198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).