4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide

C21H28N4O — CID 111070804

IUPAC4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(C/N=C(\N)Nc2ccc(CC)cc2)cc1
InChIInChI=1S/C21H28N4O/c1-3-5-14-23-20(26)18-10-6-17(7-11-18)15-24-21(22)25-19-12-8-16(4-2)9-13-19/h6-13H,3-5,14-15H2,1-2H3,(H,23,26)(H3,22,24,25)
InChIKeyZWALUBPARRGGNS-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.71
Rot. Bonds8

About 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide

4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide (PubChem CID 111070804) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide.

Molecular Properties

Compound Name4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide
PubChem CID111070804
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(C/N=C(\N)Nc2ccc(CC)cc2)cc1
InChIInChI=1S/C21H28N4O/c1-3-5-14-23-20(26)18-10-6-17(7-11-18)15-24-21(22)25-19-12-8-16(4-2)9-13-19/h6-13H,3-5,14-15H2,1-2H3,(H,23,26)(H3,22,24,25)
InChIKeyZWALUBPARRGGNS-UHFFFAOYSA-N
XLogP3.71
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070805
4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772
4-[[[amino-(4-propan-2-yloxyanilino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070836
4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070823
4-[[[amino(diethylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070789
4-[[[amino(butylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048357
N-[2-[[amino-(4-ethylanilino)methylidene]amino]ethyl]-4-chlorobenzamide
CID 111042970
N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040426
4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448
4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide
CID 111048575
4-[[[amino(butylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111040921
4-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111048475

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide?
The IUPAC name of 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide (CID 111070804) is 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide.
What is the SMILES notation for 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide?
The canonical SMILES for 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide is CCCCNC(=O)c1ccc(C/N=C(\N)Nc2ccc(CC)cc2)cc1.
What is the InChIKey of 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide?
The InChIKey is ZWALUBPARRGGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-3-5-14-23-20(26)18-10-6-17(7-11-18)15-24-21(22)25-19-12-8-16(4-2)9-13-19/h6-13H,3-5,14-15H2,1-2H3,(H,23,26)(H3,22,24,25).
What are the key properties of 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide?
4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide has a molecular weight of 352.48 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]-N-butylbenzamide is sourced from PubChem (CID 111070804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).