N-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C18H20N4O3 — CID 94798288

IUPACN-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCc1cc([C@@H](C)NC(=O)CCn2nnc3ccccc3c2=O)c(C)o1
InChIInChI=1S/C18H20N4O3/c1-11-10-15(13(3)25-11)12(2)19-17(23)8-9-22-18(24)14-6-4-5-7-16(14)20-21-22/h4-7,10,12H,8-9H2,1-3H3,(H,19,23)/t12-/m1/s1
InChIKeyZQMFHTYMBPIGNW-GFCCVEGCSA-N
MW340.38 g/mol
LogP2.27
Rot. Bonds5

About N-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

N-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 94798288) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID94798288
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC NameN-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCc1cc([C@@H](C)NC(=O)CCn2nnc3ccccc3c2=O)c(C)o1
InChIInChI=1S/C18H20N4O3/c1-11-10-15(13(3)25-11)12(2)19-17(23)8-9-22-18(24)14-6-4-5-7-16(14)20-21-22/h4-7,10,12H,8-9H2,1-3H3,(H,19,23)/t12-/m1/s1
InChIKeyZQMFHTYMBPIGNW-GFCCVEGCSA-N
XLogP2.27
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 46649392
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 71827903
(2R)-N,N,4-trimethyl-2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]pentanamide
CID 51950558
N-[1-(3-methoxy-4-propoxyphenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 47042855
2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
CID 39436419
methyl (2S)-4-methyl-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]pentanoate
CID 39309806
(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
CID 6356856
N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39428140
N-(2-amino-1-cyclopropylethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 119613467
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 39498617
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 124844233
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of N-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 94798288) is N-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for N-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for N-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is Cc1cc([C@@H](C)NC(=O)CCn2nnc3ccccc3c2=O)c(C)o1.
What is the InChIKey of N-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is ZQMFHTYMBPIGNW-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11-10-15(13(3)25-11)12(2)19-17(23)8-9-22-18(24)14-6-4-5-7-16(14)20-21-22/h4-7,10,12H,8-9H2,1-3H3,(H,19,23)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
N-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 340.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 94798288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).