4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide

C21H35N5O — CID 111874867

IUPAC4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCN1CCCC(C)C1
InChIInChI=1S/C21H35N5O/c1-5-22-21(23-12-14-26-13-6-7-17(2)16-26)24-15-18-8-10-19(11-9-18)20(27)25(3)4/h8-11,17H,5-7,12-16H2,1-4H3,(H2,22,23,24)
InChIKeyXNIFZNWJIOADLU-UHFFFAOYSA-N
MW373.55 g/mol
LogP2.18
Rot. Bonds7

About 4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide

4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111874867) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is 4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111874867
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCN1CCCC(C)C1
InChIInChI=1S/C21H35N5O/c1-5-22-21(23-12-14-26-13-6-7-17(2)16-26)24-15-18-8-10-19(11-9-18)20(27)25(3)4/h8-11,17H,5-7,12-16H2,1-4H3,(H2,22,23,24)
InChIKeyXNIFZNWJIOADLU-UHFFFAOYSA-N
XLogP2.18
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 52.18
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

4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874866
4-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111417120
4-[[[ethylamino-[[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873784
4-[[[ethylamino-[4-(4-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873085
4-[[[ethylamino-[2-(2-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874190
4-[[[[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111567078
4-[[[ethylamino-[[2-methyl-2-(3-methylpiperidin-1-yl)propyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875188
2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365784
4-[[[ethylamino-[4-(2-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874492
4-[[[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873443
4-[[[ethylamino-[3-(4-methyl-1,4-diazepan-1-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875132
4-[[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875156

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide (CID 111874867) is 4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCN1CCCC(C)C1.
What is the InChIKey of 4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is XNIFZNWJIOADLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-5-22-21(23-12-14-26-13-6-7-17(2)16-26)24-15-18-8-10-19(11-9-18)20(27)25(3)4/h8-11,17H,5-7,12-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 373.55 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111874867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).