3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

C18H28N4O2 — CID 111082895

IUPAC3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCN(CC)/C(N)=N/Cc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C18H28N4O2/c1-3-22(4-2)18(19)21-12-14-7-5-8-15(11-14)17(23)20-13-16-9-6-10-24-16/h5,7-8,11,16H,3-4,6,9-10,12-13H2,1-2H3,(H2,19,21)(H,20,23)
InChIKeyLXHZIOSCTZHSQG-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.75
Rot. Bonds7

About 3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 111082895) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID111082895
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCCN(CC)/C(N)=N/Cc1cccc(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C18H28N4O2/c1-3-22(4-2)18(19)21-12-14-7-5-8-15(11-14)17(23)20-13-16-9-6-10-24-16/h5,7-8,11,16H,3-4,6,9-10,12-13H2,1-2H3,(H2,19,21)(H,20,23)
InChIKeyLXHZIOSCTZHSQG-UHFFFAOYSA-N
XLogP1.75
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111082910
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111082933
3-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 110918492
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111138299
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-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111263425
3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111628706
3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111415833
3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111004845
3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111628705
3-[[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111320482

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 111082895) is 3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is CCN(CC)/C(N)=N/Cc1cccc(C(=O)NCC2CCCO2)c1.
What is the InChIKey of 3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is LXHZIOSCTZHSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-3-22(4-2)18(19)21-12-14-7-5-8-15(11-14)17(23)20-13-16-9-6-10-24-16/h5,7-8,11,16H,3-4,6,9-10,12-13H2,1-2H3,(H2,19,21)(H,20,23).
What are the key properties of 3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 332.45 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 111082895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).