3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide

C20H29IN4O3 — CID 111236542

IUPAC3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NC(C)COC.I
InChIInChI=1S/C20H28N4O3.HI/c1-4-21-20(24-15(2)14-26-3)23-12-16-7-5-8-17(11-16)19(25)22-13-18-9-6-10-27-18;/h5-11,15H,4,12-14H2,1-3H3,(H,22,25)(H2,21,23,24);1H
InChIKeyTUUDAHHSKZNLJB-UHFFFAOYSA-N
MW500.38 g/mol
LogP2.92
Rot. Bonds9

About 3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide

3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide (PubChem CID 111236542) has the molecular formula C20H29IN4O3 and a molecular weight of 500.38 g/mol. Its IUPAC name is 3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
PubChem CID111236542
Molecular FormulaC20H29IN4O3
Molecular Weight500.38 g/mol
Exact Mass500.13
IUPAC Name3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NC(C)COC.I
InChIInChI=1S/C20H28N4O3.HI/c1-4-21-20(24-15(2)14-26-3)23-12-16-7-5-8-17(11-16)19(25)22-13-18-9-6-10-27-18;/h5-11,15H,4,12-14H2,1-3H3,(H,22,25)(H2,21,23,24);1H
InChIKeyTUUDAHHSKZNLJB-UHFFFAOYSA-N
XLogP2.92
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.38
LogP ≤ 52.92
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-(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
N-ethyl-3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110937719
N-(furan-2-ylmethyl)-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111236435
3-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111401996
3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111181802
3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111181803
3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111898142
N-ethyl-3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111124030
3-[[[[(2-ethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111880983
N-(furan-2-ylmethyl)-3-(methoxymethyl)benzamide
CID 35808973
3-[[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 109417016

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide (CID 111236542) is 3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NCc2ccco2)c1)NC(C)COC.I.
What is the InChIKey of 3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
The InChIKey is TUUDAHHSKZNLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.HI/c1-4-21-20(24-15(2)14-26-3)23-12-16-7-5-8-17(11-16)19(25)22-13-18-9-6-10-27-18;/h5-11,15H,4,12-14H2,1-3H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of 3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide?
3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide is sourced from PubChem (CID 111236542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).