methyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate

C13H17N3O2 — CID 63881816

IUPACmethyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)Cc1ccnc(C#N)c1
InChIInChI=1S/C13H17N3O2/c1-3-16(7-5-13(17)18-2)10-11-4-6-15-12(8-11)9-14/h4,6,8H,3,5,7,10H2,1-2H3
InChIKeyZLMRONVVNPPSTQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.34
Rot. Bonds6

About methyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate

methyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate (PubChem CID 63881816) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is methyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate
PubChem CID63881816
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Namemethyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)Cc1ccnc(C#N)c1
InChIInChI=1S/C13H17N3O2/c1-3-16(7-5-13(17)18-2)10-11-4-6-15-12(8-11)9-14/h4,6,8H,3,5,7,10H2,1-2H3
InChIKeyZLMRONVVNPPSTQ-UHFFFAOYSA-N
XLogP1.34
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 63880461
methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate
CID 106793293
4-[[benzyl(ethyl)amino]methyl]pyridine-2-carbonitrile
CID 63886343
4-[[bis(2-methoxyethyl)amino]methyl]pyridine-2-carbonitrile
CID 63884216
methyl 3-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]propanoate
CID 110008646
3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid
CID 63883330
methyl 3-[ethyl(furan-3-ylmethyl)amino]propanoate
CID 78918049
2-[(2-cyano-4-pyridinyl)methyl-methylamino]-N-propylacetamide
CID 63886350
methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate
CID 103912107
2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid
CID 63883137
methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate
CID 63880745
methyl 3-[ethyl-[(2,4,6-trimethylphenyl)methyl]amino]propanoate
CID 62066641

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate?
The IUPAC name of methyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate (CID 63881816) is methyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate?
The canonical SMILES for methyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate is CCN(CCC(=O)OC)Cc1ccnc(C#N)c1.
What is the InChIKey of methyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate?
The InChIKey is ZLMRONVVNPPSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-16(7-5-13(17)18-2)10-11-4-6-15-12(8-11)9-14/h4,6,8H,3,5,7,10H2,1-2H3.
What are the key properties of methyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate?
methyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate has a molecular weight of 247.30 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyano-4-pyridinyl)methyl-ethylamino]propanoate is sourced from PubChem (CID 63881816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).