N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide

C25H29N3O2 — CID 31901256

IUPACN-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide
SMILESCc1ccc(OCCC(=O)N[C@@H]2CCCc3c2cnn3Cc2ccccc2)cc1C
InChIInChI=1S/C25H29N3O2/c1-18-11-12-21(15-19(18)2)30-14-13-25(29)27-23-9-6-10-24-22(23)16-26-28(24)17-20-7-4-3-5-8-20/h3-5,7-8,11-12,15-16,23H,6,9-10,13-14,17H2,1-2H3,(H,27,29)/t23-/m1/s1
InChIKeyOKKZKMBZOFPMLE-HSZRJFAPSA-N
MW403.53 g/mol
LogP4.51
Rot. Bonds7

About N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide

N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide (PubChem CID 31901256) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide.

Molecular Properties

Compound NameN-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide
PubChem CID31901256
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC NameN-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide
SMILESCc1ccc(OCCC(=O)N[C@@H]2CCCc3c2cnn3Cc2ccccc2)cc1C
InChIInChI=1S/C25H29N3O2/c1-18-11-12-21(15-19(18)2)30-14-13-25(29)27-23-9-6-10-24-22(23)16-26-28(24)17-20-7-4-3-5-8-20/h3-5,7-8,11-12,15-16,23H,6,9-10,13-14,17H2,1-2H3,(H,27,29)/t23-/m1/s1
InChIKeyOKKZKMBZOFPMLE-HSZRJFAPSA-N
XLogP4.51
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4R)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-phenoxypropanamide
CID 42244287
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-phenylsulfanylpropanamide
CID 46402155
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)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 46424726
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)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 110236796
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-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 55622470
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(2-propan-2-ylimidazol-1-yl)propanamide
CID 92581553
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(6-oxopiperidin-2-yl)propanamide
CID 167746657
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide
CID 46424764
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-methylbenzamide
CID 31897730

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide?
The IUPAC name of N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide (CID 31901256) is N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide.
What is the SMILES notation for N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide?
The canonical SMILES for N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide is Cc1ccc(OCCC(=O)N[C@@H]2CCCc3c2cnn3Cc2ccccc2)cc1C.
What is the InChIKey of N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide?
The InChIKey is OKKZKMBZOFPMLE-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-18-11-12-21(15-19(18)2)30-14-13-25(29)27-23-9-6-10-24-22(23)16-26-28(24)17-20-7-4-3-5-8-20/h3-5,7-8,11-12,15-16,23H,6,9-10,13-14,17H2,1-2H3,(H,27,29)/t23-/m1/s1.
What are the key properties of N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide?
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide has a molecular weight of 403.53 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide is sourced from PubChem (CID 31901256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).