3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide

C22H29IN4O2 — CID 111082910

IUPAC3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2cccc(C(=O)NCC3CCCO3)c2)c1.I
InChIInChI=1S/C22H28N4O2.HI/c1-2-16-6-4-9-19(13-16)26-22(23)25-14-17-7-3-8-18(12-17)21(27)24-15-20-10-5-11-28-20;/h3-4,6-9,12-13,20H,2,5,10-11,14-15H2,1H3,(H,24,27)(H3,23,25,26);1H
InChIKeyLUNNMZKGQRUDNK-UHFFFAOYSA-N
MW508.40 g/mol
LogP3.70
Rot. Bonds7

About 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide

3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide (PubChem CID 111082910) has the molecular formula C22H29IN4O2 and a molecular weight of 508.40 g/mol. Its IUPAC name is 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
PubChem CID111082910
Molecular FormulaC22H29IN4O2
Molecular Weight508.40 g/mol
Exact Mass508.13
IUPAC Name3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
SMILESCCc1cccc(N/C(N)=N/Cc2cccc(C(=O)NCC3CCCO3)c2)c1.I
InChIInChI=1S/C22H28N4O2.HI/c1-2-16-6-4-9-19(13-16)26-22(23)25-14-17-7-3-8-18(12-17)21(27)24-15-20-10-5-11-28-20;/h3-4,6-9,12-13,20H,2,5,10-11,14-15H2,1H3,(H,24,27)(H3,23,25,26);1H
InChIKeyLUNNMZKGQRUDNK-UHFFFAOYSA-N
XLogP3.70
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 53.70
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

3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111082895
3-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 110918492
3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111255982
3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111877280
3-(cyclopropanecarbonylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17202280
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111082933
3-methyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17362725
3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111628705
3-N-(2,6-diethylphenyl)-1-N-(oxolan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109053055
3-[[2-(methylamino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54820604
5-ethyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329782
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111138299

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?
The IUPAC name of 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide (CID 111082910) is 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide.
What is the SMILES notation for 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?
The canonical SMILES for 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide is CCc1cccc(N/C(N)=N/Cc2cccc(C(=O)NCC3CCCO3)c2)c1.I.
What is the InChIKey of 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?
The InChIKey is LUNNMZKGQRUDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.HI/c1-2-16-6-4-9-19(13-16)26-22(23)25-14-17-7-3-8-18(12-17)21(27)24-15-20-10-5-11-28-20;/h3-4,6-9,12-13,20H,2,5,10-11,14-15H2,1H3,(H,24,27)(H3,23,25,26);1H.
What are the key properties of 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide?
3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide is sourced from PubChem (CID 111082910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).