(2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide

C18H16ClN3O2 — CID 94823023

IUPAC(2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESN#CCCN(Cc1cccnc1)C(=O)[C@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C18H16ClN3O2/c19-15-4-5-16-14(9-15)10-17(24-16)18(23)22(8-2-6-20)12-13-3-1-7-21-11-13/h1,3-5,7,9,11,17H,2,8,10,12H2/t17-/m1/s1
InChIKeyVSAHCKXJBSYPRH-QGZVFWFLSA-N
MW341.80 g/mol
LogP2.98
Rot. Bonds5

About (2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide

(2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 94823023) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is (2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID94823023
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name(2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESN#CCCN(Cc1cccnc1)C(=O)[C@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C18H16ClN3O2/c19-15-4-5-16-14(9-15)10-17(24-16)18(23)22(8-2-6-20)12-13-3-1-7-21-11-13/h1,3-5,7,9,11,17H,2,8,10,12H2/t17-/m1/s1
InChIKeyVSAHCKXJBSYPRH-QGZVFWFLSA-N
XLogP2.98
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

(2S)-5-chloro-N,N-bis(2-cyanoethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94813008
(2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95157077
3-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)propanamide
CID 78800494
N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 60592086
N-(2-cyanoethyl)-2-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 79382834
1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 2282452
N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 78803583
2,3-dichloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013348
N-(2-cyanoethyl)-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 54992715
(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 79024967
2-amino-N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 43185872
(5R)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95307040

Frequently Asked Questions

What is the IUPAC name of (2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 94823023) is (2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide is N#CCCN(Cc1cccnc1)C(=O)[C@H]1Cc2cc(Cl)ccc2O1.
What is the InChIKey of (2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is VSAHCKXJBSYPRH-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c19-15-4-5-16-14(9-15)10-17(24-16)18(23)22(8-2-6-20)12-13-3-1-7-21-11-13/h1,3-5,7,9,11,17H,2,8,10,12H2/t17-/m1/s1.
What are the key properties of (2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
(2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 341.80 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 94823023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).