N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C17H21N5O3 — CID 51081085

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCCn1cnnc1CNC(=O)CCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C17H21N5O3/c1-3-21-11-19-20-15(21)10-18-16(23)8-9-22-13-6-4-5-7-14(13)25-12(2)17(22)24/h4-7,11-12H,3,8-10H2,1-2H3,(H,18,23)
InChIKeyCUHYDHZGPQTCJI-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.12
Rot. Bonds6

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 51081085) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID51081085
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCCn1cnnc1CNC(=O)CCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C17H21N5O3/c1-3-21-11-19-20-15(21)10-18-16(23)8-9-22-13-6-4-5-7-14(13)25-12(2)17(22)24/h4-7,11-12H,3,8-10H2,1-2H3,(H,18,23)
InChIKeyCUHYDHZGPQTCJI-UHFFFAOYSA-N
XLogP1.12
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 18116758
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 17477968
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
N-[(4-chlorophenyl)methyl]-3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 27660476
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439
3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide
CID 27034238
(2S,3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94026419
N-[(2,4-dimethylphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 75871782
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]propanamide
CID 55742502
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 55452694
N-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 51081085) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CCn1cnnc1CNC(=O)CCN1C(=O)C(C)Oc2ccccc21.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is CUHYDHZGPQTCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-3-21-11-19-20-15(21)10-18-16(23)8-9-22-13-6-4-5-7-14(13)25-12(2)17(22)24/h4-7,11-12H,3,8-10H2,1-2H3,(H,18,23).
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 343.39 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 51081085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).