ethyl 2-[[4-(dimethylamino)oxan-4-yl]methylamino]pyridine-3-carboxylate

C16H25N3O3 — CID 133471175

IUPACethyl 2-[[4-(dimethylamino)oxan-4-yl]methylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NCC1(N(C)C)CCOCC1
InChIInChI=1S/C16H25N3O3/c1-4-22-15(20)13-6-5-9-17-14(13)18-12-16(19(2)3)7-10-21-11-8-16/h5-6,9H,4,7-8,10-12H2,1-3H3,(H,17,18)
InChIKeyIHTFUTYHUJSVLQ-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.78
Rot. Bonds6

About ethyl 2-[[4-(dimethylamino)oxan-4-yl]methylamino]pyridine-3-carboxylate

ethyl 2-[[4-(dimethylamino)oxan-4-yl]methylamino]pyridine-3-carboxylate (PubChem CID 133471175) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 2-[[4-(dimethylamino)oxan-4-yl]methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(dimethylamino)oxan-4-yl]methylamino]pyridine-3-carboxylate
PubChem CID133471175
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nameethyl 2-[[4-(dimethylamino)oxan-4-yl]methylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NCC1(N(C)C)CCOCC1
InChIInChI=1S/C16H25N3O3/c1-4-22-15(20)13-6-5-9-17-14(13)18-12-16(19(2)3)7-10-21-11-8-16/h5-6,9H,4,7-8,10-12H2,1-3H3,(H,17,18)
InChIKeyIHTFUTYHUJSVLQ-UHFFFAOYSA-N
XLogP1.78
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[1-(dimethylamino)cyclopentyl]methylamino]pyridine-3-carboxylate
CID 83112699
methyl 2-[[1-(dimethylamino)cyclobutyl]methylamino]pyridine-3-carboxylate
CID 105418983
ethyl 2-[(1,4-dimethylpiperidin-4-yl)methylamino]pyridine-3-carboxylate
CID 107164465
ethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]pyridine-3-carboxylate
CID 103967298
2-[(4-methyloxan-4-yl)methylamino]pyridine-3-carboxamide
CID 113253039
ethyl 2-[(2-morpholin-4-ylacetyl)amino]pyridine-3-carboxylate
CID 110444216
ethyl 2-(tert-butylamino)pyridine-3-carboxylate
CID 90095757
ethyl 2-(cyclobutylmethylamino)pyridine-3-carboxylate
CID 43298774
ethyl 2-hydrazinylpyridine-3-carboxylate;hydrochloride
CID 146675652
ethyl 2-[[2-(methylamino)-2-oxoethyl]amino]pyridine-3-carboxylate
CID 43310600
ethyl 2-(2,2-difluoroethylamino)pyridine-3-carboxylate
CID 115407605
ethyl 2-[(2-methoxy-2-methylpropyl)amino]pyridine-3-carboxylate
CID 104695551

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(dimethylamino)oxan-4-yl]methylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(dimethylamino)oxan-4-yl]methylamino]pyridine-3-carboxylate (CID 133471175) is ethyl 2-[[4-(dimethylamino)oxan-4-yl]methylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(dimethylamino)oxan-4-yl]methylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(dimethylamino)oxan-4-yl]methylamino]pyridine-3-carboxylate is CCOC(=O)c1cccnc1NCC1(N(C)C)CCOCC1.
What is the InChIKey of ethyl 2-[[4-(dimethylamino)oxan-4-yl]methylamino]pyridine-3-carboxylate?
The InChIKey is IHTFUTYHUJSVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-4-22-15(20)13-6-5-9-17-14(13)18-12-16(19(2)3)7-10-21-11-8-16/h5-6,9H,4,7-8,10-12H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-[[4-(dimethylamino)oxan-4-yl]methylamino]pyridine-3-carboxylate?
ethyl 2-[[4-(dimethylamino)oxan-4-yl]methylamino]pyridine-3-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(dimethylamino)oxan-4-yl]methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 133471175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).