2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline

C22H31N3O — CID 170002022

IUPAC2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline
SMILESCOc1cc(C2CCC3(CCCCC3)CC2)c(-c2cnn(C)c2)cc1N
InChIInChI=1S/C22H31N3O/c1-25-15-17(14-24-25)18-12-20(23)21(26-2)13-19(18)16-6-10-22(11-7-16)8-4-3-5-9-22/h12-16H,3-11,23H2,1-2H3
InChIKeyZMUOHUYXZMWAFQ-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.29
Rot. Bonds3

About 2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline

2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline (PubChem CID 170002022) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline.

Molecular Properties

Compound Name2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline
PubChem CID170002022
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline
SMILESCOc1cc(C2CCC3(CCCCC3)CC2)c(-c2cnn(C)c2)cc1N
InChIInChI=1S/C22H31N3O/c1-25-15-17(14-24-25)18-12-20(23)21(26-2)13-19(18)16-6-10-22(11-7-16)8-4-3-5-9-22/h12-16H,3-11,23H2,1-2H3
InChIKeyZMUOHUYXZMWAFQ-UHFFFAOYSA-N
XLogP5.29
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline?
The IUPAC name of 2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline (CID 170002022) is 2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline.
What is the SMILES notation for 2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline?
The canonical SMILES for 2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline is COc1cc(C2CCC3(CCCCC3)CC2)c(-c2cnn(C)c2)cc1N.
What is the InChIKey of 2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline?
The InChIKey is ZMUOHUYXZMWAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-25-15-17(14-24-25)18-12-20(23)21(26-2)13-19(18)16-6-10-22(11-7-16)8-4-3-5-9-22/h12-16H,3-11,23H2,1-2H3.
What are the key properties of 2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline?
2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline has a molecular weight of 353.51 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline is sourced from PubChem (CID 170002022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).