N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

C22H32N4O4 — CID 55717474

IUPACN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCOc1cc(CNC(=O)Cn2nc3n(c2=O)CCCCC3)ccc1OCCC(C)C
InChIInChI=1S/C22H32N4O4/c1-16(2)10-12-30-18-9-8-17(13-19(18)29-3)14-23-21(27)15-26-22(28)25-11-6-4-5-7-20(25)24-26/h8-9,13,16H,4-7,10-12,14-15H2,1-3H3,(H,23,27)
InChIKeyHMHSJZUPIKNVEY-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.52
Rot. Bonds9

About N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 55717474) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID55717474
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC NameN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCOc1cc(CNC(=O)Cn2nc3n(c2=O)CCCCC3)ccc1OCCC(C)C
InChIInChI=1S/C22H32N4O4/c1-16(2)10-12-30-18-9-8-17(13-19(18)29-3)14-23-21(27)15-26-22(28)25-11-6-4-5-7-20(25)24-26/h8-9,13,16H,4-7,10-12,14-15H2,1-3H3,(H,23,27)
InChIKeyHMHSJZUPIKNVEY-UHFFFAOYSA-N
XLogP2.52
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide with MolForge

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Related Compounds

2-cyclopentyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]acetamide
CID 54786541
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 60616453
N-[[2-(methoxymethyl)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 32607028
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55855293
3-(1,3-dioxoisoindol-2-yl)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]propanamide
CID 55725283
N-[(3,4-dimethoxyphenyl)methyl]-2-(7-ethyl-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
CID 75528590
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 134018805
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(2-methylphenyl)acetamide
CID 54776657
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-methoxyphenyl)acetamide
CID 55713345
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-1-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide
CID 75423542
3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide
CID 55894061

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The IUPAC name of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 55717474) is N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.
What is the SMILES notation for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The canonical SMILES for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is COc1cc(CNC(=O)Cn2nc3n(c2=O)CCCCC3)ccc1OCCC(C)C.
What is the InChIKey of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is HMHSJZUPIKNVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-16(2)10-12-30-18-9-8-17(13-19(18)29-3)14-23-21(27)15-26-22(28)25-11-6-4-5-7-20(25)24-26/h8-9,13,16H,4-7,10-12,14-15H2,1-3H3,(H,23,27).
What are the key properties of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide has a molecular weight of 416.52 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is sourced from PubChem (CID 55717474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).