4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid

C14H19N3O2 — CID 62213274

IUPAC4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid
SMILESCC(CCC(=O)O)N(CCC#N)Cc1cccnc1
InChIInChI=1S/C14H19N3O2/c1-12(5-6-14(18)19)17(9-3-7-15)11-13-4-2-8-16-10-13/h2,4,8,10,12H,3,5-6,9,11H2,1H3,(H,18,19)
InChIKeyMVRCIOYAFFEGHW-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.05
Rot. Bonds8

About 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid

4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid (PubChem CID 62213274) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid
PubChem CID62213274
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid
SMILESCC(CCC(=O)O)N(CCC#N)Cc1cccnc1
InChIInChI=1S/C14H19N3O2/c1-12(5-6-14(18)19)17(9-3-7-15)11-13-4-2-8-16-10-13/h2,4,8,10,12H,3,5-6,9,11H2,1H3,(H,18,19)
InChIKeyMVRCIOYAFFEGHW-UHFFFAOYSA-N
XLogP2.05
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pentanamide
CID 43650188
(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 79024967
N-(2-cyanoethyl)-3-(ethylamino)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 62851804
2-amino-N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 43185872
2-(aminomethyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 65225689
3-[1-(3-aminophenyl)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 61263859
3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61203602
N-(2-cyanoethyl)-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 43401677
2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 60662590
4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid
CID 77102304
4-hydroxy-5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 115122746

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid?
The IUPAC name of 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid (CID 62213274) is 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid.
What is the SMILES notation for 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid?
The canonical SMILES for 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid is CC(CCC(=O)O)N(CCC#N)Cc1cccnc1.
What is the InChIKey of 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid?
The InChIKey is MVRCIOYAFFEGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-12(5-6-14(18)19)17(9-3-7-15)11-13-4-2-8-16-10-13/h2,4,8,10,12H,3,5-6,9,11H2,1H3,(H,18,19).
What are the key properties of 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid?
4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid is sourced from PubChem (CID 62213274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).