3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide

C21H28N4O — CID 111058698

IUPAC3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(/NCc2ccccc2)N(C)C)c1
InChIInChI=1S/C21H28N4O/c1-4-13-22-20(26)19-12-8-11-18(14-19)16-24-21(25(2)3)23-15-17-9-6-5-7-10-17/h5-12,14H,4,13,15-16H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyPZFIBCCDSODQAU-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.03
Rot. Bonds7

About 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide

3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide (PubChem CID 111058698) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide
PubChem CID111058698
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(/NCc2ccccc2)N(C)C)c1
InChIInChI=1S/C21H28N4O/c1-4-13-22-20(26)19-12-8-11-18(14-19)16-24-21(25(2)3)23-15-17-9-6-5-7-10-17/h5-12,14H,4,13,15-16H2,1-3H3,(H,22,26)(H,23,24)
InChIKeyPZFIBCCDSODQAU-UHFFFAOYSA-N
XLogP3.03
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-N-benzyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050299
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111082933
3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide
CID 110916099
N-[3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061656
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 111048456
3-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111365800
3-(2-phenylethyl)-N-propylbenzamide
CID 67214540
3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide
CID 119041393
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111135062
3-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668018

Frequently Asked Questions

What is the IUPAC name of 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide (CID 111058698) is 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(C/N=C(/NCc2ccccc2)N(C)C)c1.
What is the InChIKey of 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide?
The InChIKey is PZFIBCCDSODQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-4-13-22-20(26)19-12-8-11-18(14-19)16-24-21(25(2)3)23-15-17-9-6-5-7-10-17/h5-12,14H,4,13,15-16H2,1-3H3,(H,22,26)(H,23,24).
What are the key properties of 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide?
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide has a molecular weight of 352.48 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 111058698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).