N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide

C22H29N3O3 — CID 167830345

IUPACN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide
SMILESCOC(C(=O)NC1CCCc2c1cnn2Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C22H29N3O3/c1-27-21(17-10-12-28-13-11-17)22(26)24-19-8-5-9-20-18(19)14-23-25(20)15-16-6-3-2-4-7-16/h2-4,6-7,14,17,19,21H,5,8-13,15H2,1H3,(H,24,26)
InChIKeyYDRUEDVQCPWDJF-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.87
Rot. Bonds6

About N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide (PubChem CID 167830345) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide.

Molecular Properties

Compound NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide
PubChem CID167830345
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide
SMILESCOC(C(=O)NC1CCCc2c1cnn2Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C22H29N3O3/c1-27-21(17-10-12-28-13-11-17)22(26)24-19-8-5-9-20-18(19)14-23-25(20)15-16-6-3-2-4-7-16/h2-4,6-7,14,17,19,21H,5,8-13,15H2,1H3,(H,24,26)
InChIKeyYDRUEDVQCPWDJF-UHFFFAOYSA-N
XLogP2.87
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 31897688
1-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(dicyclopropylmethyl)urea
CID 94187302
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
CID 52513366
N-[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-phenylpropanamide
CID 110237441
3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 166180370
1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(1-hydroxybutan-2-yl)urea
CID 110892499
1-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(4-methylphenyl)urea
CID 51939747
1-benzyl-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropane-1-carboxamide
CID 167862011
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-phenylsulfanylpropanamide
CID 46402155
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide
CID 55620439
methyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate
CID 167751058
2-(benzenesulfonamido)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-methylsulfanylbutanamide
CID 55622516

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide?
The IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide (CID 167830345) is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide.
What is the SMILES notation for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide?
The canonical SMILES for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide is COC(C(=O)NC1CCCc2c1cnn2Cc1ccccc1)C1CCOCC1.
What is the InChIKey of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide?
The InChIKey is YDRUEDVQCPWDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-27-21(17-10-12-28-13-11-17)22(26)24-19-8-5-9-20-18(19)14-23-25(20)15-16-6-3-2-4-7-16/h2-4,6-7,14,17,19,21H,5,8-13,15H2,1H3,(H,24,26).
What are the key properties of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide?
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide has a molecular weight of 383.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 167830345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).