(3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

C22H25ClN2O3 — CID 9093113

IUPAC(3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)[C@@H]2COc3ccc(Cl)cc3C2)c(C)c1
InChIInChI=1S/C22H25ClN2O3/c1-13-7-14(2)21(15(3)8-13)24-20(26)11-25(4)22(27)17-9-16-10-18(23)5-6-19(16)28-12-17/h5-8,10,17H,9,11-12H2,1-4H3,(H,24,26)/t17-/m0/s1
InChIKeyHQARNGOOOVIZMM-KRWDZBQOSA-N
MW400.91 g/mol
LogP3.91
Rot. Bonds4

About (3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 9093113) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is (3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID9093113
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name(3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)[C@@H]2COc3ccc(Cl)cc3C2)c(C)c1
InChIInChI=1S/C22H25ClN2O3/c1-13-7-14(2)21(15(3)8-13)24-20(26)11-25(4)22(27)17-9-16-10-18(23)5-6-19(16)28-12-17/h5-8,10,17H,9,11-12H2,1-4H3,(H,24,26)/t17-/m0/s1
InChIKeyHQARNGOOOVIZMM-KRWDZBQOSA-N
XLogP3.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-6-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9090431
1-(4-chlorophenyl)-N-methyl-5-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide
CID 55834695
(2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 124693416
N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119291380
N-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 112831322
(3R)-N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95335512
4-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 27783986
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
2,2-dichloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]cyclopropane-1-carboxamide
CID 78775993
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647494
N-(5-chloro-2-fluorophenyl)-2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetamide
CID 51171851

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 9093113) is (3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is Cc1cc(C)c(NC(=O)CN(C)C(=O)[C@@H]2COc3ccc(Cl)cc3C2)c(C)c1.
What is the InChIKey of (3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is HQARNGOOOVIZMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-13-7-14(2)21(15(3)8-13)24-20(26)11-25(4)22(27)17-9-16-10-18(23)5-6-19(16)28-12-17/h5-8,10,17H,9,11-12H2,1-4H3,(H,24,26)/t17-/m0/s1.
What are the key properties of (3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 400.91 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 9093113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).