3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid

C14H18N4O3 — CID 61183826

IUPAC3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)N(CCC#N)Cc1cccnc1
InChIInChI=1S/C14H18N4O3/c1-17(9-5-13(19)20)14(21)18(8-3-6-15)11-12-4-2-7-16-10-12/h2,4,7,10H,3,5,8-9,11H2,1H3,(H,19,20)
InChIKeyRCBCQPQFIKKDNV-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.32
Rot. Bonds7

About 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid

3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid (PubChem CID 61183826) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
PubChem CID61183826
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)N(CCC#N)Cc1cccnc1
InChIInChI=1S/C14H18N4O3/c1-17(9-5-13(19)20)14(21)18(8-3-6-15)11-12-4-2-7-16-10-12/h2,4,7,10H,3,5,8-9,11H2,1H3,(H,19,20)
InChIKeyRCBCQPQFIKKDNV-UHFFFAOYSA-N
XLogP1.32
TPSA97.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 60662590
4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 62213274
4-[methyl-[methyl(pyridin-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 43563730
N-(2-cyanoethyl)-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 43401677
(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-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate
CID 79346037
3-[propanoyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 82323263
1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115667786
N-(2-cyanoethyl)-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78805523
2-(aminomethyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 65225689
2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pentanamide
CID 43650188

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid (CID 61183826) is 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)N(CCC#N)Cc1cccnc1.
What is the InChIKey of 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid?
The InChIKey is RCBCQPQFIKKDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-17(9-5-13(19)20)14(21)18(8-3-6-15)11-12-4-2-7-16-10-12/h2,4,7,10H,3,5,8-9,11H2,1H3,(H,19,20).
What are the key properties of 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid?
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid is sourced from PubChem (CID 61183826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).