3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide

C17H26N4O — CID 111817572

IUPAC3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CC/N=C(\N)N2CCCC(C)C2)c1
InChIInChI=1S/C17H26N4O/c1-13-5-4-10-21(12-13)17(18)20-9-8-14-6-3-7-15(11-14)16(22)19-2/h3,6-7,11,13H,4-5,8-10,12H2,1-2H3,(H2,18,20)(H,19,22)
InChIKeyMLWDJCURVGSRLD-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.64
Rot. Bonds4

About 3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide

3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide (PubChem CID 111817572) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide
PubChem CID111817572
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CC/N=C(\N)N2CCCC(C)C2)c1
InChIInChI=1S/C17H26N4O/c1-13-5-4-10-21(12-13)17(18)20-9-8-14-6-3-7-15(11-14)16(22)19-2/h3,6-7,11,13H,4-5,8-10,12H2,1-2H3,(H2,18,20)(H,19,22)
InChIKeyMLWDJCURVGSRLD-UHFFFAOYSA-N
XLogP1.64
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.64
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

3-methyl-N'-(2-phenylethyl)piperidine-1-carboximidamide
CID 111022901
N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-3-bromobenzamide
CID 111095102
N'-[2-(3,5-dimethylphenyl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111818646
3-[2-[[amino-(cyclohexylamino)methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631963
3-[2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633801
(4R)-4-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]azepane-1-carboxamide
CID 95041605
1-[3-[3-(methylcarbamoyl)phenyl]propanoyl]piperidine-3-carboxylic acid
CID 120512559
N-ethyl-3-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111143934
N-methyl-3-[2-[[N'-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632940
3-methyl-N'-[2-(6-methyl-3-pyridinyl)ethyl]piperidine-1-carboximidamide
CID 111802470
N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076661
3-[(3-methylpiperidin-1-yl)methyl]benzohydrazide
CID 63568661

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide (CID 111817572) is 3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide is CNC(=O)c1cccc(CC/N=C(\N)N2CCCC(C)C2)c1.
What is the InChIKey of 3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide?
The InChIKey is MLWDJCURVGSRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-13-5-4-10-21(12-13)17(18)20-9-8-14-6-3-7-15(11-14)16(22)19-2/h3,6-7,11,13H,4-5,8-10,12H2,1-2H3,(H2,18,20)(H,19,22).
What are the key properties of 3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide?
3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide has a molecular weight of 302.42 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111817572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).