3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea

C24H28N4O2 — CID 166180370

IUPAC3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)NC2CCCc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C24H28N4O2/c1-27(16-19-11-13-20(30-2)14-12-19)24(29)26-22-9-6-10-23-21(22)15-25-28(23)17-18-7-4-3-5-8-18/h3-5,7-8,11-15,22H,6,9-10,16-17H2,1-2H3,(H,26,29)
InChIKeyQFHNYGUXDCNMAS-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.16
Rot. Bonds6

About 3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea

3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea (PubChem CID 166180370) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
PubChem CID166180370
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)NC2CCCc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C24H28N4O2/c1-27(16-19-11-13-20(30-2)14-12-19)24(29)26-22-9-6-10-23-21(22)15-25-28(23)17-18-7-4-3-5-8-18/h3-5,7-8,11-15,22H,6,9-10,16-17H2,1-2H3,(H,26,29)
InChIKeyQFHNYGUXDCNMAS-UHFFFAOYSA-N
XLogP4.16
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 31897688
3-[(4R)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea
CID 95134395
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)-2-methoxy-2-(oxan-4-yl)acetamide
CID 167830345
N-[2-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 46416506
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(3,4-dimethylphenoxy)propanamide
CID 31901256
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
CID 52513366
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(dimethylamino)benzamide
CID 51939181
1-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(dicyclopropylmethyl)urea
CID 94187302
1-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(4-methylphenyl)urea
CID 51939747
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide
CID 46424764
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide
CID 55620439

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea (CID 166180370) is 3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea is COc1ccc(CN(C)C(=O)NC2CCCc3c2cnn3Cc2ccccc2)cc1.
What is the InChIKey of 3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The InChIKey is QFHNYGUXDCNMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-27(16-19-11-13-20(30-2)14-12-19)24(29)26-22-9-6-10-23-21(22)15-25-28(23)17-18-7-4-3-5-8-18/h3-5,7-8,11-15,22H,6,9-10,16-17H2,1-2H3,(H,26,29).
What are the key properties of 3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea?
3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea has a molecular weight of 404.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 166180370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).