3-methoxy-N-methyl-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]aniline

C23H29N3O2 — CID 129109868

IUPAC3-methoxy-N-methyl-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]aniline
SMILESCNc1cccc(OC)c1COc1ccc(-c2ccnn2CC(C)C)cc1C
InChIInChI=1S/C23H29N3O2/c1-16(2)14-26-21(11-12-25-26)18-9-10-22(17(3)13-18)28-15-19-20(24-4)7-6-8-23(19)27-5/h6-13,16,24H,14-15H2,1-5H3
InChIKeyTXDINXLFZDPVLG-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.14
Rot. Bonds8

About 3-methoxy-N-methyl-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]aniline

3-methoxy-N-methyl-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]aniline (PubChem CID 129109868) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-methoxy-N-methyl-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]aniline.

Molecular Properties

Compound Name3-methoxy-N-methyl-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]aniline
PubChem CID129109868
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name3-methoxy-N-methyl-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]aniline
SMILESCNc1cccc(OC)c1COc1ccc(-c2ccnn2CC(C)C)cc1C
InChIInChI=1S/C23H29N3O2/c1-16(2)14-26-21(11-12-25-26)18-9-10-22(17(3)13-18)28-15-19-20(24-4)7-6-8-23(19)27-5/h6-13,16,24H,14-15H2,1-5H3
InChIKeyTXDINXLFZDPVLG-UHFFFAOYSA-N
XLogP5.14
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]aniline?
The IUPAC name of 3-methoxy-N-methyl-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]aniline (CID 129109868) is 3-methoxy-N-methyl-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]aniline.
What is the SMILES notation for 3-methoxy-N-methyl-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]aniline?
The canonical SMILES for 3-methoxy-N-methyl-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]aniline is CNc1cccc(OC)c1COc1ccc(-c2ccnn2CC(C)C)cc1C.
What is the InChIKey of 3-methoxy-N-methyl-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]aniline?
The InChIKey is TXDINXLFZDPVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-16(2)14-26-21(11-12-25-26)18-9-10-22(17(3)13-18)28-15-19-20(24-4)7-6-8-23(19)27-5/h6-13,16,24H,14-15H2,1-5H3.
What are the key properties of 3-methoxy-N-methyl-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]aniline?
3-methoxy-N-methyl-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]aniline has a molecular weight of 379.50 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-2-[[2-methyl-4-[2-(2-methylpropyl)pyrazol-3-yl]phenoxy]methyl]aniline is sourced from PubChem (CID 129109868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).