3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide

C24H29IN4O3 — CID 111181802

IUPAC3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C24H28N4O3.HI/c1-3-25-24(27-15-18-9-11-21(30-2)12-10-18)28-16-19-6-4-7-20(14-19)23(29)26-17-22-8-5-13-31-22;/h4-14H,3,15-17H2,1-2H3,(H,26,29)(H2,25,27,28);1H
InChIKeyBPCBWFLHWZEVSL-UHFFFAOYSA-N
MW548.43 g/mol
LogP4.09
Rot. Bonds9

About 3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide

3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide (PubChem CID 111181802) has the molecular formula C24H29IN4O3 and a molecular weight of 548.43 g/mol. Its IUPAC name is 3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
PubChem CID111181802
Molecular FormulaC24H29IN4O3
Molecular Weight548.43 g/mol
Exact Mass548.13
IUPAC Name3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C24H28N4O3.HI/c1-3-25-24(27-15-18-9-11-21(30-2)12-10-18)28-16-19-6-4-7-20(14-19)23(29)26-17-22-8-5-13-31-22;/h4-14H,3,15-17H2,1-2H3,(H,26,29)(H2,25,27,28);1H
InChIKeyBPCBWFLHWZEVSL-UHFFFAOYSA-N
XLogP4.09
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.43
LogP ≤ 54.09
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

3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111181803
N-ethyl-3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110937719
N-ethyl-3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111181509
3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110939930
3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 110973969
3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111898142
3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111236542
3-[[[[(2-ethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111880983
3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111401996
3-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 109417016
N-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111249878
N-[3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110938639

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide (CID 111181802) is 3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NCc1ccc(OC)cc1.I.
What is the InChIKey of 3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
The InChIKey is BPCBWFLHWZEVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3.HI/c1-3-25-24(27-15-18-9-11-21(30-2)12-10-18)28-16-19-6-4-7-20(14-19)23(29)26-17-22-8-5-13-31-22;/h4-14H,3,15-17H2,1-2H3,(H,26,29)(H2,25,27,28);1H.
What are the key properties of 3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide has a molecular weight of 548.43 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide is sourced from PubChem (CID 111181802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).