2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide

C18H28N4O — CID 111082037

IUPAC2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)C/N=C(\N)N1CCCC(C)C1
InChIInChI=1S/C18H28N4O/c1-3-21(14-16-9-5-4-6-10-16)17(23)12-20-18(19)22-11-7-8-15(2)13-22/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3,(H2,19,20)
InChIKeyPFZQUIPNHTUIMJ-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.08
Rot. Bonds5

About 2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide

2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide (PubChem CID 111082037) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide.

Molecular Properties

Compound Name2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide
PubChem CID111082037
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)C/N=C(\N)N1CCCC(C)C1
InChIInChI=1S/C18H28N4O/c1-3-21(14-16-9-5-4-6-10-16)17(23)12-20-18(19)22-11-7-8-15(2)13-22/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3,(H2,19,20)
InChIKeyPFZQUIPNHTUIMJ-UHFFFAOYSA-N
XLogP2.08
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
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

2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-benzyl-N-ethylacetamide
CID 111082051
N-benzyl-N-ethyl-2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 111145203
4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111048307
tert-butyl 4-[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111082044
3-methyl-N'-(2-phenylethyl)piperidine-1-carboximidamide
CID 111022901
2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-N-benzyl-N-ethylacetamide
CID 110030596
ethyl 4-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111082035
2-[[amino-(cyclobutylmethylamino)methylidene]amino]-N-benzyl-N-ethylacetamide;hydroiodide
CID 111082042
N'-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111036311
3-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111092132
2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-cyclohexyl-N-methylacetamide;hydroiodide
CID 119142472
N-benzyl-N-methyl-2-(3-methylpiperidin-1-yl)acetamide
CID 108997429

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide?
The IUPAC name of 2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide (CID 111082037) is 2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide.
What is the SMILES notation for 2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide?
The canonical SMILES for 2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide is CCN(Cc1ccccc1)C(=O)C/N=C(\N)N1CCCC(C)C1.
What is the InChIKey of 2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide?
The InChIKey is PFZQUIPNHTUIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-3-21(14-16-9-5-4-6-10-16)17(23)12-20-18(19)22-11-7-8-15(2)13-22/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3,(H2,19,20).
What are the key properties of 2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide?
2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide has a molecular weight of 316.45 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide is sourced from PubChem (CID 111082037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).