4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide

C28H34N4O — CID 111233753

IUPAC4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H34N4O/c1-4-29-28(31-21-22-15-17-25(18-16-22)27(33)32(2)3)30-20-19-26(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,26H,4,19-21H2,1-3H3,(H2,29,30,31)
InChIKeyPYIDWBQDPKPNAA-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.67
Rot. Bonds9

About 4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide

4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111233753) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is 4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111233753
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC Name4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H34N4O/c1-4-29-28(31-21-22-15-17-25(18-16-22)27(33)32(2)3)30-20-19-26(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,26H,4,19-21H2,1-3H3,(H2,29,30,31)
InChIKeyPYIDWBQDPKPNAA-UHFFFAOYSA-N
XLogP4.67
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.67
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

4-[[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111011280
4-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110950069
4-[[[[3-[benzyl(methyl)amino]propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875088
4-[[[[3-(diethylamino)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875437
4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111247979
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873427
4-[[[ethylamino-[2-(2-propan-2-ylphenoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111560812
4-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875076
4-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111340809
4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873406
4-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111417120

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide (CID 111233753) is 4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is PYIDWBQDPKPNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O/c1-4-29-28(31-21-22-15-17-25(18-16-22)27(33)32(2)3)30-20-19-26(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,26H,4,19-21H2,1-3H3,(H2,29,30,31).
What are the key properties of 4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide?
4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 442.61 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3,3-diphenylpropylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111233753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).