N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide

C25H24N4O4 — CID 22589914

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(Cn3nnc4ccccc4c3=O)cc2)cc1OC
InChIInChI=1S/C25H24N4O4/c1-32-22-12-9-17(15-23(22)33-2)13-14-26-24(30)19-10-7-18(8-11-19)16-29-25(31)20-5-3-4-6-21(20)27-28-29/h3-12,15H,13-14,16H2,1-2H3,(H,26,30)
InChIKeyQTKUJOQVWVNMIT-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.83
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide (PubChem CID 22589914) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
PubChem CID22589914
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(Cn3nnc4ccccc4c3=O)cc2)cc1OC
InChIInChI=1S/C25H24N4O4/c1-32-22-12-9-17(15-23(22)33-2)13-14-26-24(30)19-10-7-18(8-11-19)16-29-25(31)20-5-3-4-6-21(20)27-28-29/h3-12,15H,13-14,16H2,1-2H3,(H,26,30)
InChIKeyQTKUJOQVWVNMIT-UHFFFAOYSA-N
XLogP2.83
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide with MolForge

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Related Compounds

(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 41091476
N-[(4-fluorophenyl)methyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 23770253
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 26775714
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 47017921
1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53085114
N-[(2R)-butan-2-yl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide
CID 129359778
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(phenoxymethyl)benzamide
CID 26733446
5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 18578877
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119263813
methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
CID 1266769
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide
CID 20862640
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34623549

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide (CID 22589914) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide is COc1ccc(CCNC(=O)c2ccc(Cn3nnc4ccccc4c3=O)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide?
The InChIKey is QTKUJOQVWVNMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-32-22-12-9-17(15-23(22)33-2)13-14-26-24(30)19-10-7-18(8-11-19)16-29-25(31)20-5-3-4-6-21(20)27-28-29/h3-12,15H,13-14,16H2,1-2H3,(H,26,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide has a molecular weight of 444.49 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzamide is sourced from PubChem (CID 22589914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).