N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H24N2O4 — CID 10546174

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CN(C)c3ccccc3O2)cc1OC
InChIInChI=1S/C20H24N2O4/c1-22-13-19(26-16-7-5-4-6-15(16)22)20(23)21-11-10-14-8-9-17(24-2)18(12-14)25-3/h4-9,12,19H,10-11,13H2,1-3H3,(H,21,23)
InChIKeyMJNHULYJMJMWRR-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.26
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 10546174) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID10546174
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CN(C)c3ccccc3O2)cc1OC
InChIInChI=1S/C20H24N2O4/c1-22-13-19(26-16-7-5-4-6-15(16)22)20(23)21-11-10-14-8-9-17(24-2)18(12-14)25-3/h4-9,12,19H,10-11,13H2,1-3H3,(H,21,23)
InChIKeyMJNHULYJMJMWRR-UHFFFAOYSA-N
XLogP2.26
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9083429
(3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8857035
N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 74249393
4-(2,6-dimethoxybenzoyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239476
N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239444
(2S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945313
1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 9089522
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 7437474
(2R)-4-[3-(2,6-dimethoxyphenyl)propanoyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100789286
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648760
N-hydroxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 163392818
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1086609

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 10546174) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(CCNC(=O)C2CN(C)c3ccccc3O2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MJNHULYJMJMWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-22-13-19(26-16-7-5-4-6-15(16)22)20(23)21-11-10-14-8-9-17(24-2)18(12-14)25-3/h4-9,12,19H,10-11,13H2,1-3H3,(H,21,23).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 356.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 10546174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).