3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide

C23H20N4O3 — CID 39576535

IUPAC3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide
SMILESO=C(CCn1nnc2ccccc2c1=O)NCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H20N4O3/c28-22(13-14-27-23(29)20-11-4-5-12-21(20)25-26-27)24-16-17-7-6-10-19(15-17)30-18-8-2-1-3-9-18/h1-12,15H,13-14,16H2,(H,24,28)
InChIKeyXWRBGMPTUMKWQN-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.29
Rot. Bonds7

About 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide

3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide (PubChem CID 39576535) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide
PubChem CID39576535
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide
SMILESO=C(CCn1nnc2ccccc2c1=O)NCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H20N4O3/c28-22(13-14-27-23(29)20-11-4-5-12-21(20)25-26-27)24-16-17-7-6-10-19(15-17)30-18-8-2-1-3-9-18/h1-12,15H,13-14,16H2,(H,24,28)
InChIKeyXWRBGMPTUMKWQN-UHFFFAOYSA-N
XLogP3.29
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-fluorophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39430248
N-[2-(dimethylamino)-3-phenylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 51265252
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide
CID 39444643
N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 51266872
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 55945963
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 38034792
2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
CID 39436419
N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081
N-[2-(ethylamino)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide;hydrochloride
CID 119505285
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39437289
3-(4-oxoquinazolin-3-yl)-N-[(3-pyridin-2-yloxyphenyl)methyl]propanamide
CID 72719244
N-(4-anilinophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 29265855

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide?
The IUPAC name of 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide (CID 39576535) is 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide is O=C(CCn1nnc2ccccc2c1=O)NCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide?
The InChIKey is XWRBGMPTUMKWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c28-22(13-14-27-23(29)20-11-4-5-12-21(20)25-26-27)24-16-17-7-6-10-19(15-17)30-18-8-2-1-3-9-18/h1-12,15H,13-14,16H2,(H,24,28).
What are the key properties of 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide?
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide has a molecular weight of 400.44 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide is sourced from PubChem (CID 39576535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).