2-methoxy-5-(1-methylpyrazol-4-yl)-4-(1,4-oxazepan-4-ylmethyl)aniline

C17H24N4O2 — CID 172765645

IUPAC2-methoxy-5-(1-methylpyrazol-4-yl)-4-(1,4-oxazepan-4-ylmethyl)aniline
SMILESCOc1cc(CN2CCCOCC2)c(-c2cnn(C)c2)cc1N
InChIInChI=1S/C17H24N4O2/c1-20-11-14(10-19-20)15-9-16(18)17(22-2)8-13(15)12-21-4-3-6-23-7-5-21/h8-11H,3-7,12,18H2,1-2H3
InChIKeyMGSIMVVQMHCCDC-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.90
Rot. Bonds4

About 2-methoxy-5-(1-methylpyrazol-4-yl)-4-(1,4-oxazepan-4-ylmethyl)aniline

2-methoxy-5-(1-methylpyrazol-4-yl)-4-(1,4-oxazepan-4-ylmethyl)aniline (PubChem CID 172765645) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-methoxy-5-(1-methylpyrazol-4-yl)-4-(1,4-oxazepan-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-methoxy-5-(1-methylpyrazol-4-yl)-4-(1,4-oxazepan-4-ylmethyl)aniline
PubChem CID172765645
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name2-methoxy-5-(1-methylpyrazol-4-yl)-4-(1,4-oxazepan-4-ylmethyl)aniline
SMILESCOc1cc(CN2CCCOCC2)c(-c2cnn(C)c2)cc1N
InChIInChI=1S/C17H24N4O2/c1-20-11-14(10-19-20)15-9-16(18)17(22-2)8-13(15)12-21-4-3-6-23-7-5-21/h8-11H,3-7,12,18H2,1-2H3
InChIKeyMGSIMVVQMHCCDC-UHFFFAOYSA-N
XLogP1.90
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline
CID 167231453
[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methanamine
CID 54980067
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-(1-methylpyrazol-4-yl)benzene-1,4-diamine
CID 166711063
2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)aniline
CID 166710949
5-fluoro-2-methoxy-4-(2-morpholin-4-ylethyl)aniline
CID 59452886
2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylpiperazin-1-yl)aniline
CID 168838432
2-methoxy-4-[4-(1-methylcyclopropyl)piperazin-1-yl]-5-(1-methylpyrazol-4-yl)aniline
CID 168838627
2-methoxy-5-(1-methylpyrazol-4-yl)-4-spiro[5.5]undecan-3-ylaniline
CID 170002022
2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline
CID 168838663
1-methyl-4-(morpholin-4-ylmethyl)pyrazol-5-amine
CID 79678428
N-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine
CID 61033659
5-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 62986873

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(1-methylpyrazol-4-yl)-4-(1,4-oxazepan-4-ylmethyl)aniline?
The IUPAC name of 2-methoxy-5-(1-methylpyrazol-4-yl)-4-(1,4-oxazepan-4-ylmethyl)aniline (CID 172765645) is 2-methoxy-5-(1-methylpyrazol-4-yl)-4-(1,4-oxazepan-4-ylmethyl)aniline.
What is the SMILES notation for 2-methoxy-5-(1-methylpyrazol-4-yl)-4-(1,4-oxazepan-4-ylmethyl)aniline?
The canonical SMILES for 2-methoxy-5-(1-methylpyrazol-4-yl)-4-(1,4-oxazepan-4-ylmethyl)aniline is COc1cc(CN2CCCOCC2)c(-c2cnn(C)c2)cc1N.
What is the InChIKey of 2-methoxy-5-(1-methylpyrazol-4-yl)-4-(1,4-oxazepan-4-ylmethyl)aniline?
The InChIKey is MGSIMVVQMHCCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-20-11-14(10-19-20)15-9-16(18)17(22-2)8-13(15)12-21-4-3-6-23-7-5-21/h8-11H,3-7,12,18H2,1-2H3.
What are the key properties of 2-methoxy-5-(1-methylpyrazol-4-yl)-4-(1,4-oxazepan-4-ylmethyl)aniline?
2-methoxy-5-(1-methylpyrazol-4-yl)-4-(1,4-oxazepan-4-ylmethyl)aniline has a molecular weight of 316.41 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(1-methylpyrazol-4-yl)-4-(1,4-oxazepan-4-ylmethyl)aniline is sourced from PubChem (CID 172765645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).