3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide

C21H28N4O — CID 111058666

IUPAC3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\N)Nc2cccc(C(C)C)c2)c1
InChIInChI=1S/C21H28N4O/c1-4-11-23-20(26)18-9-5-7-16(12-18)14-24-21(22)25-19-10-6-8-17(13-19)15(2)3/h5-10,12-13,15H,4,11,14H2,1-3H3,(H,23,26)(H3,22,24,25)
InChIKeyUTNBTENYOMBZAU-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.88
Rot. Bonds7

About 3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide

3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide (PubChem CID 111058666) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide
PubChem CID111058666
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C/N=C(\N)Nc2cccc(C(C)C)c2)c1
InChIInChI=1S/C21H28N4O/c1-4-11-23-20(26)18-9-5-7-16(12-18)14-24-21(22)25-19-10-6-8-17(13-19)15(2)3/h5-10,12-13,15H,4,11,14H2,1-3H3,(H,23,26)(H3,22,24,25)
InChIKeyUTNBTENYOMBZAU-UHFFFAOYSA-N
XLogP3.88
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.88
H-Bond Donors ≤ 53
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

4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070823
3-[[[amino-(tert-butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058626
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111075767
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612
3-[(diaminomethylideneamino)methyl]-N-propylbenzamide;hydroiodide
CID 110916099
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111043065
3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058801
3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111087259
3-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058658
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111087258

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide?
The IUPAC name of 3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide (CID 111058666) is 3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide.
What is the SMILES notation for 3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide?
The canonical SMILES for 3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide is CCCNC(=O)c1cccc(C/N=C(\N)Nc2cccc(C(C)C)c2)c1.
What is the InChIKey of 3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide?
The InChIKey is UTNBTENYOMBZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-4-11-23-20(26)18-9-5-7-16(12-18)14-24-21(22)25-19-10-6-8-17(13-19)15(2)3/h5-10,12-13,15H,4,11,14H2,1-3H3,(H,23,26)(H3,22,24,25).
What are the key properties of 3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide?
3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide has a molecular weight of 352.48 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]-N-propylbenzamide is sourced from PubChem (CID 111058666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).