(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C17H22ClN3O3 — CID 9488373

IUPAC(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN1CCN(C(=O)CN(C)C(=O)[C@H]2Cc3cc(Cl)ccc3O2)CC1
InChIInChI=1S/C17H22ClN3O3/c1-19-5-7-21(8-6-19)16(22)11-20(2)17(23)15-10-12-9-13(18)3-4-14(12)24-15/h3-4,9,15H,5-8,10-11H2,1-2H3/t15-/m1/s1
InChIKeyJNSVMVSUBXMQTN-OAHLLOKOSA-N
MW351.83 g/mol
LogP0.88
Rot. Bonds3

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

(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 9488373) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is (2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID9488373
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN1CCN(C(=O)CN(C)C(=O)[C@H]2Cc3cc(Cl)ccc3O2)CC1
InChIInChI=1S/C17H22ClN3O3/c1-19-5-7-21(8-6-19)16(22)11-20(2)17(23)15-10-12-9-13(18)3-4-14(12)24-15/h3-4,9,15H,5-8,10-11H2,1-2H3/t15-/m1/s1
InChIKeyJNSVMVSUBXMQTN-OAHLLOKOSA-N
XLogP0.88
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9488372
(2S)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9488370
5-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid;(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone;ethane;1-methylpiperazine
CID 159058059
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate
CID 60779368
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-thiomorpholin-4-ylmethanone
CID 56813512
(2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95157077
N-[1-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734265
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 55455781
5-chloro-N-cyclopropyl-N-(2-hydroxyethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43577374
methyl 5-[[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 55461550

Frequently Asked Questions

What is the IUPAC name of (2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 9488373) is (2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is CN1CCN(C(=O)CN(C)C(=O)[C@H]2Cc3cc(Cl)ccc3O2)CC1.
What is the InChIKey of (2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is JNSVMVSUBXMQTN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-19-5-7-21(8-6-19)16(22)11-20(2)17(23)15-10-12-9-13(18)3-4-14(12)24-15/h3-4,9,15H,5-8,10-11H2,1-2H3/t15-/m1/s1.
What are the key properties of (2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 351.83 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9488373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).