N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide

C26H31N3O3 — CID 46424764

IUPACN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide
SMILESCCCCOc1ccc(C(=O)NC2CCCc3c2cnn3Cc2ccccc2)cc1OC
InChIInChI=1S/C26H31N3O3/c1-3-4-15-32-24-14-13-20(16-25(24)31-2)26(30)28-22-11-8-12-23-21(22)17-27-29(23)18-19-9-6-5-7-10-19/h5-7,9-10,13-14,16-17,22H,3-4,8,11-12,15,18H2,1-2H3,(H,28,30)
InChIKeyZOKGJANPGNXGEJ-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.93
Rot. Bonds9

About N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide (PubChem CID 46424764) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide
PubChem CID46424764
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide
SMILESCCCCOc1ccc(C(=O)NC2CCCc3c2cnn3Cc2ccccc2)cc1OC
InChIInChI=1S/C26H31N3O3/c1-3-4-15-32-24-14-13-20(16-25(24)31-2)26(30)28-22-11-8-12-23-21(22)17-27-29(23)18-19-9-6-5-7-10-19/h5-7,9-10,13-14,16-17,22H,3-4,8,11-12,15,18H2,1-2H3,(H,28,30)
InChIKeyZOKGJANPGNXGEJ-UHFFFAOYSA-N
XLogP4.93
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-methylbenzamide
CID 31897730
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 46402085
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(dimethylamino)benzamide
CID 51939181
methyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate
CID 167751058
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 31897688
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide
CID 51939030
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide
CID 31901256
1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 55630003
3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 166180370
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-(cyclopropylsulfamoyl)benzamide
CID 167879462
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide
CID 55620439
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-hydroxy-5-methylbenzamide
CID 46416483

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide?
The IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide (CID 46424764) is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide.
What is the SMILES notation for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide?
The canonical SMILES for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide is CCCCOc1ccc(C(=O)NC2CCCc3c2cnn3Cc2ccccc2)cc1OC.
What is the InChIKey of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide?
The InChIKey is ZOKGJANPGNXGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-3-4-15-32-24-14-13-20(16-25(24)31-2)26(30)28-22-11-8-12-23-21(22)17-27-29(23)18-19-9-6-5-7-10-19/h5-7,9-10,13-14,16-17,22H,3-4,8,11-12,15,18H2,1-2H3,(H,28,30).
What are the key properties of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide?
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide has a molecular weight of 433.55 g/mol, XLogP of 4.93, 9 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)-4-butoxy-3-methoxybenzamide is sourced from PubChem (CID 46424764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).