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

C17H23ClN3O3+ — CID 9488372

IUPAC(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(CC(=O)N1CC[NH+](C)CC1)C(=O)[C@H]1Cc2cc(Cl)ccc2O1
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/p+1/t15-/m1/s1
InChIKeyJNSVMVSUBXMQTN-OAHLLOKOSA-O
MW352.84 g/mol
LogP-0.54
Rot. Bonds3

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

(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 9488372) has the molecular formula C17H23ClN3O3+ and a molecular weight of 352.84 g/mol. Its IUPAC name is (2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID9488372
Molecular FormulaC17H23ClN3O3+
Molecular Weight352.84 g/mol
Exact Mass352.14
IUPAC Name(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(CC(=O)N1CC[NH+](C)CC1)C(=O)[C@H]1Cc2cc(Cl)ccc2O1
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/p+1/t15-/m1/s1
InChIKeyJNSVMVSUBXMQTN-OAHLLOKOSA-O
XLogP-0.54
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9488370
(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9488373
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
5-chloro-N-ethyl-N-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18090415
methyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-propan-2-ylamino]acetate
CID 60779368
(2R)-5-chloro-N,N-bis(cyanomethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95157077
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-thiomorpholin-4-ylmethanone
CID 56813512
N-[1-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48734265
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
(2S)-N-(2-amino-2-oxoethyl)-5-chloro-N-cyclopentyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95580315

Frequently Asked Questions

What is the IUPAC name of (2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 9488372) is (2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-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-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is CN(CC(=O)N1CC[NH+](C)CC1)C(=O)[C@H]1Cc2cc(Cl)ccc2O1.
What is the InChIKey of (2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is JNSVMVSUBXMQTN-OAHLLOKOSA-O. 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/p+1/t15-/m1/s1.
What are the key properties of (2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
(2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 352.84 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-chloro-N-methyl-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9488372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).