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

C21H24N2O5 — CID 9205945

IUPAC(2S)-4-acetyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(CN(C)C(=O)[C@@H]2CN(C(C)=O)c3ccccc3O2)c(OC)c1
InChIInChI=1S/C21H24N2O5/c1-14(24)23-13-20(28-18-8-6-5-7-17(18)23)21(25)22(2)12-15-9-10-16(26-3)11-19(15)27-4/h5-11,20H,12-13H2,1-4H3/t20-/m0/s1
InChIKeyHCINFYZQWSMGTE-FQEVSTJZSA-N
MW384.43 g/mol
LogP2.48
Rot. Bonds5

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

(2S)-4-acetyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 9205945) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2S)-4-acetyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-acetyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID9205945
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(2S)-4-acetyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(CN(C)C(=O)[C@@H]2CN(C(C)=O)c3ccccc3O2)c(OC)c1
InChIInChI=1S/C21H24N2O5/c1-14(24)23-13-20(28-18-8-6-5-7-17(18)23)21(25)22(2)12-15-9-10-16(26-3)11-19(15)27-4/h5-11,20H,12-13H2,1-4H3/t20-/m0/s1
InChIKeyHCINFYZQWSMGTE-FQEVSTJZSA-N
XLogP2.48
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxamide
CID 112790477
(2S)-4-(benzenesulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94027974
(2S)-4-acetyl-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41323984
(3R)-N-[(2,4-dimethoxyphenyl)methyl]-N,1-dimethyl-5-oxopyrrolidine-3-carboxamide
CID 94090987
(2S)-N-[(2-methoxyphenyl)methyl]-N-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94018437
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
(2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 135893656
4-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43875611
4-[3-(2,5-dimethoxyphenyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46539224
(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170104
ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
(2R)-4-[(2S)-2-(4-methoxyphenoxy)propanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30257241

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-acetyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 9205945) is (2S)-4-acetyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-acetyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-acetyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(CN(C)C(=O)[C@@H]2CN(C(C)=O)c3ccccc3O2)c(OC)c1.
What is the InChIKey of (2S)-4-acetyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is HCINFYZQWSMGTE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14(24)23-13-20(28-18-8-6-5-7-17(18)23)21(25)22(2)12-15-9-10-16(26-3)11-19(15)27-4/h5-11,20H,12-13H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-4-acetyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-acetyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 384.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 9205945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).