methyl 2-[(2-cyano-3-pyridinyl)methylamino]-2-phenylacetate

C16H15N3O2 — CID 62893726

IUPACmethyl 2-[(2-cyano-3-pyridinyl)methylamino]-2-phenylacetate
SMILESCOC(=O)C(NCc1cccnc1C#N)c1ccccc1
InChIInChI=1S/C16H15N3O2/c1-21-16(20)15(12-6-3-2-4-7-12)19-11-13-8-5-9-18-14(13)10-17/h2-9,15,19H,11H2,1H3
InChIKeyIUZYSFYIMAAQTC-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.96
Rot. Bonds5

About methyl 2-[(2-cyano-3-pyridinyl)methylamino]-2-phenylacetate

methyl 2-[(2-cyano-3-pyridinyl)methylamino]-2-phenylacetate (PubChem CID 62893726) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl 2-[(2-cyano-3-pyridinyl)methylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(2-cyano-3-pyridinyl)methylamino]-2-phenylacetate
PubChem CID62893726
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Namemethyl 2-[(2-cyano-3-pyridinyl)methylamino]-2-phenylacetate
SMILESCOC(=O)C(NCc1cccnc1C#N)c1ccccc1
InChIInChI=1S/C16H15N3O2/c1-21-16(20)15(12-6-3-2-4-7-12)19-11-13-8-5-9-18-14(13)10-17/h2-9,15,19H,11H2,1H3
InChIKeyIUZYSFYIMAAQTC-UHFFFAOYSA-N
XLogP1.96
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-methoxy-3-pyridinyl)methylamino]-2-phenylacetate
CID 78993371
(2R)-2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 83193919
(2S)-2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 83191619
2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 62893418
methyl 2-phenyl-2-(pyridin-2-ylmethylamino)acetate
CID 60647783
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
3-[[1-(dimethylamino)propan-2-ylamino]methyl]pyridine-2-carbonitrile
CID 82939107
methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate
CID 24762008
3-[[[2-(methoxymethyl)phenyl]methylamino]methyl]pyridine-2-carbonitrile
CID 62895390
methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate
CID 94357367
methyl 2-[(2-methylpyrazol-3-yl)methylamino]-2-phenylacetate
CID 62108958
3-[(2-cyano-3-pyridinyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65264867

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyano-3-pyridinyl)methylamino]-2-phenylacetate?
The IUPAC name of methyl 2-[(2-cyano-3-pyridinyl)methylamino]-2-phenylacetate (CID 62893726) is methyl 2-[(2-cyano-3-pyridinyl)methylamino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(2-cyano-3-pyridinyl)methylamino]-2-phenylacetate?
The canonical SMILES for methyl 2-[(2-cyano-3-pyridinyl)methylamino]-2-phenylacetate is COC(=O)C(NCc1cccnc1C#N)c1ccccc1.
What is the InChIKey of methyl 2-[(2-cyano-3-pyridinyl)methylamino]-2-phenylacetate?
The InChIKey is IUZYSFYIMAAQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-16(20)15(12-6-3-2-4-7-12)19-11-13-8-5-9-18-14(13)10-17/h2-9,15,19H,11H2,1H3.
What are the key properties of methyl 2-[(2-cyano-3-pyridinyl)methylamino]-2-phenylacetate?
methyl 2-[(2-cyano-3-pyridinyl)methylamino]-2-phenylacetate has a molecular weight of 281.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyano-3-pyridinyl)methylamino]-2-phenylacetate is sourced from PubChem (CID 62893726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).