N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide

C21H23N5O2 — CID 95148808

IUPACN-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCN1C[C@H](CN(C)C(=O)c2ccc(-n3cncn3)cc2)Oc2ccccc21
InChIInChI=1S/C21H23N5O2/c1-3-25-13-18(28-20-7-5-4-6-19(20)25)12-24(2)21(27)16-8-10-17(11-9-16)26-15-22-14-23-26/h4-11,14-15,18H,3,12-13H2,1-2H3/t18-/m0/s1
InChIKeyMMUKNKQZJCPTDR-SFHVURJKSA-N
MW377.45 g/mol
LogP2.63
Rot. Bonds5

About N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide

N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 95148808) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID95148808
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC NameN-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCN1C[C@H](CN(C)C(=O)c2ccc(-n3cncn3)cc2)Oc2ccccc21
InChIInChI=1S/C21H23N5O2/c1-3-25-13-18(28-20-7-5-4-6-19(20)25)12-24(2)21(27)16-8-10-17(11-9-16)26-15-22-14-23-26/h4-11,14-15,18H,3,12-13H2,1-2H3/t18-/m0/s1
InChIKeyMMUKNKQZJCPTDR-SFHVURJKSA-N
XLogP2.63
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 51256081
3,5-diacetamido-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methylbenzamide
CID 18204760
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94018336
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-methoxy-N,4-dimethylbenzamide
CID 24551493
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 25386597
3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide
CID 24551459
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 95280449
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 95142790
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-methylsulfonylbenzamide
CID 52517187
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-oxo-3-phenylphthalazine-1-carboxamide
CID 40790989
4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide
CID 40939810
1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 95153970

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide (CID 95148808) is N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide is CCN1C[C@H](CN(C)C(=O)c2ccc(-n3cncn3)cc2)Oc2ccccc21.
What is the InChIKey of N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is MMUKNKQZJCPTDR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-3-25-13-18(28-20-7-5-4-6-19(20)25)12-24(2)21(27)16-8-10-17(11-9-16)26-15-22-14-23-26/h4-11,14-15,18H,3,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide?
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 377.45 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 95148808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).