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

C23H30N4O2 — CID 111082933

IUPAC3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCN(C)/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NCc1ccccc1
InChIInChI=1S/C23H30N4O2/c1-27(2)23(25-15-18-8-4-3-5-9-18)26-16-19-10-6-11-20(14-19)22(28)24-17-21-12-7-13-29-21/h3-6,8-11,14,21H,7,12-13,15-17H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyZYDXTJFMEOPMNS-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.80
Rot. Bonds7

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

3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 111082933) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID111082933
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCN(C)/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NCc1ccccc1
InChIInChI=1S/C23H30N4O2/c1-27(2)23(25-15-18-8-4-3-5-9-18)26-16-19-10-6-11-20(14-19)22(28)24-17-21-12-7-13-29-21/h3-6,8-11,14,21H,7,12-13,15-17H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyZYDXTJFMEOPMNS-UHFFFAOYSA-N
XLogP2.80
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.80
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-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071197
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058875
3-[[[amino(diethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111082895
3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111287173
3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111877280
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-(2-phenoxyethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111004845
3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111853852
3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111082910
3-[[(2-aminoacetyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119305123
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581

Frequently Asked Questions

What is the IUPAC name of 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 111082933) is 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is CN(C)/C(=N\Cc1cccc(C(=O)NCC2CCCO2)c1)NCc1ccccc1.
What is the InChIKey of 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is ZYDXTJFMEOPMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-27(2)23(25-15-18-8-4-3-5-9-18)26-16-19-10-6-11-20(14-19)22(28)24-17-21-12-7-13-29-21/h3-6,8-11,14,21H,7,12-13,15-17H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 394.52 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 111082933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).