1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine

C25H31N3O2 — CID 55630003

IUPAC1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
SMILESCOc1cc(CNC2CCCc3c2cnn3Cc2ccccc2)ccc1OC(C)C
InChIInChI=1S/C25H31N3O2/c1-18(2)30-24-13-12-20(14-25(24)29-3)15-26-22-10-7-11-23-21(22)16-27-28(23)17-19-8-5-4-6-9-19/h4-6,8-9,12-14,16,18,22,26H,7,10-11,15,17H2,1-3H3
InChIKeyZOBZVGHKYLBCNH-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.89
Rot. Bonds8

About 1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine

1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 55630003) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound Name1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID55630003
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
SMILESCOc1cc(CNC2CCCc3c2cnn3Cc2ccccc2)ccc1OC(C)C
InChIInChI=1S/C25H31N3O2/c1-18(2)30-24-13-12-20(14-25(24)29-3)15-26-22-10-7-11-23-21(22)16-27-28(23)17-19-8-5-4-6-9-19/h4-6,8-9,12-14,16,18,22,26H,7,10-11,15,17H2,1-3H3
InChIKeyZOBZVGHKYLBCNH-UHFFFAOYSA-N
XLogP4.89
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine with MolForge

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Related Compounds

(4S)-1-benzyl-N-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 34543294
(4S)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine
CID 95778611
1-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 86772207
(4R)-N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 38059936
(4S)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine
CID 95778561
(4S)-1-ethyl-N-[(4-methoxy-3-propoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 95778587
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 46402085
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide
CID 46424764
(4S)-N-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-4-amine
CID 95778593
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide
CID 167830345
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 31897688
(4R)-1-ethyl-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 95778666

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of 1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine (CID 55630003) is 1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for 1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for 1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine is COc1cc(CNC2CCCc3c2cnn3Cc2ccccc2)ccc1OC(C)C.
What is the InChIKey of 1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is ZOBZVGHKYLBCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-18(2)30-24-13-12-20(14-25(24)29-3)15-26-22-10-7-11-23-21(22)16-27-28(23)17-19-8-5-4-6-9-19/h4-6,8-9,12-14,16,18,22,26H,7,10-11,15,17H2,1-3H3.
What are the key properties of 1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine?
1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 405.54 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 55630003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).