(2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H19N3O3 — CID 94143734

IUPAC(2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(Cc2cccc(C(N)=O)c2)c2ccccc2O1
InChIInChI=1S/C18H19N3O3/c1-20-18(23)16-11-21(14-7-2-3-8-15(14)24-16)10-12-5-4-6-13(9-12)17(19)22/h2-9,16H,10-11H2,1H3,(H2,19,22)(H,20,23)/t16-/m1/s1
InChIKeyDXKMDYWILLMVQA-MRXNPFEDSA-N
MW325.37 g/mol
LogP1.30
Rot. Bonds4

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

(2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 94143734) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID94143734
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@H]1CN(Cc2cccc(C(N)=O)c2)c2ccccc2O1
InChIInChI=1S/C18H19N3O3/c1-20-18(23)16-11-21(14-7-2-3-8-15(14)24-16)10-12-5-4-6-13(9-12)17(19)22/h2-9,16H,10-11H2,1H3,(H2,19,22)(H,20,23)/t16-/m1/s1
InChIKeyDXKMDYWILLMVQA-MRXNPFEDSA-N
XLogP1.30
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 97201636
3-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid
CID 82025085
4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17447401
3-[(6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzamide
CID 71869566
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
(2S)-4-[2-(2-methoxyphenoxy)ethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94032393
4-[(2,6-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 164622927
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 47011131
N-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 146142530
(2R)-4-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25360259
4-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46615279
4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17491922

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 94143734) is (2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@H]1CN(Cc2cccc(C(N)=O)c2)c2ccccc2O1.
What is the InChIKey of (2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is DXKMDYWILLMVQA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-20-18(23)16-11-21(14-7-2-3-8-15(14)24-16)10-12-5-4-6-13(9-12)17(19)22/h2-9,16H,10-11H2,1H3,(H2,19,22)(H,20,23)/t16-/m1/s1.
What are the key properties of (2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 94143734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).