N-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide

C23H26N4O4 — CID 4905241

IUPACN-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCOc1cc(NC(=O)C2CCC(Cn3nnc4ccccc4c3=O)CC2)cc(OC)c1
InChIInChI=1S/C23H26N4O4/c1-30-18-11-17(12-19(13-18)31-2)24-22(28)16-9-7-15(8-10-16)14-27-23(29)20-5-3-4-6-21(20)25-26-27/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,24,28)
InChIKeyYNMIQFLVWBGUGU-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.25
Rot. Bonds6

About N-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide

N-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 4905241) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide
PubChem CID4905241
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCOc1cc(NC(=O)C2CCC(Cn3nnc4ccccc4c3=O)CC2)cc(OC)c1
InChIInChI=1S/C23H26N4O4/c1-30-18-11-17(12-19(13-18)31-2)24-22(28)16-9-7-15(8-10-16)14-27-23(29)20-5-3-4-6-21(20)25-26-27/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,24,28)
InChIKeyYNMIQFLVWBGUGU-UHFFFAOYSA-N
XLogP3.25
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-(3,4-difluorophenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide
CID 4903518
N-(3,5-dimethoxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4907081
(2S)-3-methyl-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]butanoic acid
CID 7741818
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 26465780
(4-methoxyphenyl)methyl-methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium
CID 7911386
N-benzyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
CID 5323148
N-(3,5-dimethoxyphenyl)cyclopentanecarboxamide
CID 4812784
N-(3,5-dimethoxyphenyl)cyclobutanecarboxamide
CID 7772829
N-[(2R)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclobutanecarboxamide
CID 16671373
N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]cyclopentanecarboxamide
CID 95791854
1-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)indazol-3-amine
CID 157017395
methyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate
CID 112731955

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide (CID 4905241) is N-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide is COc1cc(NC(=O)C2CCC(Cn3nnc4ccccc4c3=O)CC2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is YNMIQFLVWBGUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-30-18-11-17(12-19(13-18)31-2)24-22(28)16-9-7-15(8-10-16)14-27-23(29)20-5-3-4-6-21(20)25-26-27/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,24,28).
What are the key properties of N-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide?
N-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 4905241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).