2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol

C25H27N3O2 — CID 45236071

IUPAC2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol
SMILESCCOc1cccc(CNC(C)c2cnn(-c3cccc4ccccc34)c2C)c1O
InChIInChI=1S/C25H27N3O2/c1-4-30-24-14-8-11-20(25(24)29)15-26-17(2)22-16-27-28(18(22)3)23-13-7-10-19-9-5-6-12-21(19)23/h5-14,16-17,26,29H,4,15H2,1-3H3
InChIKeyXFDRSUJNICMAMR-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.29
Rot. Bonds7

About 2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol

2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol (PubChem CID 45236071) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol
PubChem CID45236071
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol
SMILESCCOc1cccc(CNC(C)c2cnn(-c3cccc4ccccc34)c2C)c1O
InChIInChI=1S/C25H27N3O2/c1-4-30-24-14-8-11-20(25(24)29)15-26-17(2)22-16-27-28(18(22)3)23-13-7-10-19-9-5-6-12-21(19)23/h5-14,16-17,26,29H,4,15H2,1-3H3
InChIKeyXFDRSUJNICMAMR-UHFFFAOYSA-N
XLogP5.29
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol
CID 25282901
(1R)-N-[(2-fluorophenyl)methyl]-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethanamine
CID 42458001
1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 45226675
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethanamine
CID 42393773
2-ethoxy-6-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]phenol
CID 28652801
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethanamine
CID 45205680
(1S)-N-[(2-fluoro-4-methoxyphenyl)methyl]-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethanamine
CID 25456774
2-ethoxy-6-[(1-phenylethylamino)methyl]phenol
CID 43189900
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol
CID 81378526
2-hydroxy-N-[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]acetamide
CID 72852508
N-[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]-2-oxobutanamide
CID 72886463
ethyl 2-[[(1R)-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethyl]carbamoylamino]acetate
CID 42193857

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol?
The IUPAC name of 2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol (CID 45236071) is 2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol is CCOc1cccc(CNC(C)c2cnn(-c3cccc4ccccc34)c2C)c1O.
What is the InChIKey of 2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol?
The InChIKey is XFDRSUJNICMAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-4-30-24-14-8-11-20(25(24)29)15-26-17(2)22-16-27-28(18(22)3)23-13-7-10-19-9-5-6-12-21(19)23/h5-14,16-17,26,29H,4,15H2,1-3H3.
What are the key properties of 2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol?
2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol has a molecular weight of 401.51 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 45236071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).