(2R)-5-chloro-N-[2-[methyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C18H18ClN3O3 — CID 52514131

IUPAC(2R)-5-chloro-N-[2-[methyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(Cc1ccncc1)C(=O)CNC(=O)[C@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C18H18ClN3O3/c1-22(11-12-4-6-20-7-5-12)17(23)10-21-18(24)16-9-13-8-14(19)2-3-15(13)25-16/h2-8,16H,9-11H2,1H3,(H,21,24)/t16-/m1/s1
InChIKeyWRGBTUCNWBMKQU-MRXNPFEDSA-N
MW359.81 g/mol
LogP1.81
Rot. Bonds5

About (2R)-5-chloro-N-[2-[methyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

(2R)-5-chloro-N-[2-[methyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 52514131) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is (2R)-5-chloro-N-[2-[methyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2R)-5-chloro-N-[2-[methyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID52514131
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name(2R)-5-chloro-N-[2-[methyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(Cc1ccncc1)C(=O)CNC(=O)[C@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C18H18ClN3O3/c1-22(11-12-4-6-20-7-5-12)17(23)10-21-18(24)16-9-13-8-14(19)2-3-15(13)25-16/h2-8,16H,9-11H2,1H3,(H,21,24)/t16-/m1/s1
InChIKeyWRGBTUCNWBMKQU-MRXNPFEDSA-N
XLogP1.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51081170
(2R)-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9403274
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584
5-chloro-N-[2-(methylamino)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 120831314
(2R)-5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8006574
5-chloro-N-(cyclohexylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 24679615
N-(3-amino-2-hydroxy-3-oxopropyl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 106164157
5-chloro-N-(4-chloro-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43013499
5-chloro-N-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42893127
(2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94183027
5-chloro-N-(3-propan-2-yloxypropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 47123343
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085

Frequently Asked Questions

What is the IUPAC name of (2R)-5-chloro-N-[2-[methyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2R)-5-chloro-N-[2-[methyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 52514131) is (2R)-5-chloro-N-[2-[methyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2R)-5-chloro-N-[2-[methyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2R)-5-chloro-N-[2-[methyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is CN(Cc1ccncc1)C(=O)CNC(=O)[C@H]1Cc2cc(Cl)ccc2O1.
What is the InChIKey of (2R)-5-chloro-N-[2-[methyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is WRGBTUCNWBMKQU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-22(11-12-4-6-20-7-5-12)17(23)10-21-18(24)16-9-13-8-14(19)2-3-15(13)25-16/h2-8,16H,9-11H2,1H3,(H,21,24)/t16-/m1/s1.
What are the key properties of (2R)-5-chloro-N-[2-[methyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
(2R)-5-chloro-N-[2-[methyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 359.81 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-chloro-N-[2-[methyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 52514131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).