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

C26H29N3O3 — CID 46402085

IUPACN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
SMILESC=CCc1ccc(OCC(=O)NC2CCCc3c2cnn3Cc2ccccc2)c(OC)c1
InChIInChI=1S/C26H29N3O3/c1-3-8-19-13-14-24(25(15-19)31-2)32-18-26(30)28-22-11-7-12-23-21(22)16-27-29(23)17-20-9-5-4-6-10-20/h3-6,9-10,13-16,22H,1,7-8,11-12,17-18H2,2H3,(H,28,30)
InChIKeyVIZAVDURDGVLKY-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.24
Rot. Bonds9

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

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide (PubChem CID 46402085) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide.

Molecular Properties

Compound NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
PubChem CID46402085
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
SMILESC=CCc1ccc(OCC(=O)NC2CCCc3c2cnn3Cc2ccccc2)c(OC)c1
InChIInChI=1S/C26H29N3O3/c1-3-8-19-13-14-24(25(15-19)31-2)32-18-26(30)28-22-11-7-12-23-21(22)16-27-29(23)17-20-9-5-4-6-10-20/h3-6,9-10,13-16,22H,1,7-8,11-12,17-18H2,2H3,(H,28,30)
InChIKeyVIZAVDURDGVLKY-UHFFFAOYSA-N
XLogP4.24
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 31897688
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide
CID 46424764
N-cyclohexyl-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 18083381
1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 55630003
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide
CID 31901256
2-(4-acetyl-2-methoxyphenoxy)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetamide
CID 55602008
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
CID 52513366
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide
CID 167830345
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)-3-phenylsulfanylpropanamide
CID 46402155
methyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate
CID 167751058
2-(3,4-dimethoxyphenyl)-N-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 94080097

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide?
The IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide (CID 46402085) is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide.
What is the SMILES notation for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide?
The canonical SMILES for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide is C=CCc1ccc(OCC(=O)NC2CCCc3c2cnn3Cc2ccccc2)c(OC)c1.
What is the InChIKey of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide?
The InChIKey is VIZAVDURDGVLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-3-8-19-13-14-24(25(15-19)31-2)32-18-26(30)28-22-11-7-12-23-21(22)16-27-29(23)17-20-9-5-4-6-10-20/h3-6,9-10,13-16,22H,1,7-8,11-12,17-18H2,2H3,(H,28,30).
What are the key properties of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide?
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide has a molecular weight of 431.54 g/mol, XLogP of 4.24, 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)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide is sourced from PubChem (CID 46402085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).