4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H26ClN3O4 — CID 42890517

IUPAC4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)C1CN(CC(=O)Nc2cc(C)c(Cl)cc2OC)c2ccccc2O1
InChIInChI=1S/C22H26ClN3O4/c1-4-9-24-22(28)20-12-26(17-7-5-6-8-18(17)30-20)13-21(27)25-16-10-14(2)15(23)11-19(16)29-3/h5-8,10-11,20H,4,9,12-13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyNQYCXAVXTNYMOE-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.39
Rot. Bonds7

About 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 42890517) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID42890517
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Name4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCNC(=O)C1CN(CC(=O)Nc2cc(C)c(Cl)cc2OC)c2ccccc2O1
InChIInChI=1S/C22H26ClN3O4/c1-4-9-24-22(28)20-12-26(17-7-5-6-8-18(17)30-20)13-21(27)25-16-10-14(2)15(23)11-19(16)29-3/h5-8,10-11,20H,4,9,12-13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyNQYCXAVXTNYMOE-UHFFFAOYSA-N
XLogP3.39
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058806
4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 78678610
4-[2-(2-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42914286
fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 144994922
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-propylpropanediamide
CID 108940764
(2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9083841
(2S)-4-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 98444232
4-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46615279
N-(2,5-dimethoxyphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25359216
N-(5-chloro-2-methylphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668548
2-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide
CID 31291782
N-(2-methoxyphenyl)-2-[(2R)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25344509

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 42890517) is 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCNC(=O)C1CN(CC(=O)Nc2cc(C)c(Cl)cc2OC)c2ccccc2O1.
What is the InChIKey of 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NQYCXAVXTNYMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c1-4-9-24-22(28)20-12-26(17-7-5-6-8-18(17)30-20)13-21(27)25-16-10-14(2)15(23)11-19(16)29-3/h5-8,10-11,20H,4,9,12-13H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 431.92 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 42890517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).