methyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate

C15H29N3O2 — CID 111153272

IUPACmethyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate
SMILESCCN/C(=N\CC(C)C(=O)OC)N1CC(C)CC(C)C1
InChIInChI=1S/C15H29N3O2/c1-6-16-15(17-8-13(4)14(19)20-5)18-9-11(2)7-12(3)10-18/h11-13H,6-10H2,1-5H3,(H,16,17)
InChIKeyCNTHOLUABQZWLP-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.74
Rot. Bonds4

About methyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate

methyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate (PubChem CID 111153272) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is methyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate
PubChem CID111153272
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Namemethyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate
SMILESCCN/C(=N\CC(C)C(=O)OC)N1CC(C)CC(C)C1
InChIInChI=1S/C15H29N3O2/c1-6-16-15(17-8-13(4)14(19)20-5)18-9-11(2)7-12(3)10-18/h11-13H,6-10H2,1-5H3,(H,16,17)
InChIKeyCNTHOLUABQZWLP-UHFFFAOYSA-N
XLogP1.74
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
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

methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 110956293
N-ethyl-3,5-dimethyl-N'-(2-methylpropyl)piperidine-1-carboximidamide
CID 111154559
N-ethyl-N'-(3-hydroxy-2-methylpropyl)-3,5-dimethylpiperidine-1-carboximidamide
CID 111153821
3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111154267
ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate
CID 111154581
2-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111154586
methyl 3-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-2-methylpropanoate
CID 109452059
methyl 3-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111165026
N'-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide
CID 111154732
N-ethyl-3,5-dimethyl-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide
CID 111983767
N-ethyl-3,5-dimethyl-N'-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 111153452
N'-(cyclopropylmethyl)-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153504

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate (CID 111153272) is methyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate is CCN/C(=N\CC(C)C(=O)OC)N1CC(C)CC(C)C1.
What is the InChIKey of methyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate?
The InChIKey is CNTHOLUABQZWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-6-16-15(17-8-13(4)14(19)20-5)18-9-11(2)7-12(3)10-18/h11-13H,6-10H2,1-5H3,(H,16,17).
What are the key properties of methyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate?
methyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate has a molecular weight of 283.42 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-2-methylpropanoate is sourced from PubChem (CID 111153272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).