3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

C21H25N3O3 — CID 134806583

IUPAC3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(COCC2CC2)COc2ccc(C(=O)NCc3ccncc3)cc2N1
InChIInChI=1S/C21H25N3O3/c1-21(13-26-12-16-2-3-16)14-27-19-5-4-17(10-18(19)24-21)20(25)23-11-15-6-8-22-9-7-15/h4-10,16,24H,2-3,11-14H2,1H3,(H,23,25)
InChIKeyPWDDBACDRUPZCR-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.00
Rot. Bonds7

About 3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide

3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 134806583) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID134806583
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCC1(COCC2CC2)COc2ccc(C(=O)NCc3ccncc3)cc2N1
InChIInChI=1S/C21H25N3O3/c1-21(13-26-12-16-2-3-16)14-27-19-5-4-17(10-18(19)24-21)20(25)23-11-15-6-8-22-9-7-15/h4-10,16,24H,2-3,11-14H2,1H3,(H,23,25)
InChIKeyPWDDBACDRUPZCR-UHFFFAOYSA-N
XLogP3.00
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-3-(phenoxymethyl)-N-(pyrazin-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134804885
N-(3-methoxyphenyl)-3-methyl-3-(pyridin-3-yloxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134809220
N-[(3-fluorophenyl)methyl]-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134805801
N-benzyl-3-[2-(dimethylamino)ethoxymethyl]-N,3-dimethyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 178026567
N,3-dimethyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134807631
3-[(benzylamino)methyl]-N,3-dimethyl-N-phenyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134805094
N-[(4-fluorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53013560
N-[(4-chlorophenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110763970
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2-pyridin-4-ylacetamide
CID 59802771
2-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18107678
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047812
[3-[(benzylamino)methyl]-3-methyl-2,4-dihydro-1,4-benzoxazin-6-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 134810493

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide (CID 134806583) is 3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is CC1(COCC2CC2)COc2ccc(C(=O)NCc3ccncc3)cc2N1.
What is the InChIKey of 3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is PWDDBACDRUPZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-21(13-26-12-16-2-3-16)14-27-19-5-4-17(10-18(19)24-21)20(25)23-11-15-6-8-22-9-7-15/h4-10,16,24H,2-3,11-14H2,1H3,(H,23,25).
What are the key properties of 3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide?
3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxymethyl)-3-methyl-N-(pyridin-4-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134806583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).