N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-methylpyrazol-4-yl)oxamide

C20H26N4O3 — CID 71883119

IUPACN-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-methylpyrazol-4-yl)oxamide
SMILESCC1CCCC(OCc2cccc(NC(=O)C(=O)Nc3cnn(C)c3)c2)C1
InChIInChI=1S/C20H26N4O3/c1-14-5-3-8-18(9-14)27-13-15-6-4-7-16(10-15)22-19(25)20(26)23-17-11-21-24(2)12-17/h4,6-7,10-12,14,18H,3,5,8-9,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyFYODKQOCYZBWDL-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.09
Rot. Bonds5

About N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-methylpyrazol-4-yl)oxamide

N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-methylpyrazol-4-yl)oxamide (PubChem CID 71883119) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-methylpyrazol-4-yl)oxamide.

Molecular Properties

Compound NameN-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-methylpyrazol-4-yl)oxamide
PubChem CID71883119
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC NameN-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-methylpyrazol-4-yl)oxamide
SMILESCC1CCCC(OCc2cccc(NC(=O)C(=O)Nc3cnn(C)c3)c2)C1
InChIInChI=1S/C20H26N4O3/c1-14-5-3-8-18(9-14)27-13-15-6-4-7-16(10-15)22-19(25)20(26)23-17-11-21-24(2)12-17/h4,6-7,10-12,14,18H,3,5,8-9,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyFYODKQOCYZBWDL-UHFFFAOYSA-N
XLogP3.09
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-methylpyrazol-4-yl)oxamide?
The IUPAC name of N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-methylpyrazol-4-yl)oxamide (CID 71883119) is N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-methylpyrazol-4-yl)oxamide.
What is the SMILES notation for N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-methylpyrazol-4-yl)oxamide?
The canonical SMILES for N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-methylpyrazol-4-yl)oxamide is CC1CCCC(OCc2cccc(NC(=O)C(=O)Nc3cnn(C)c3)c2)C1.
What is the InChIKey of N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-methylpyrazol-4-yl)oxamide?
The InChIKey is FYODKQOCYZBWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-14-5-3-8-18(9-14)27-13-15-6-4-7-16(10-15)22-19(25)20(26)23-17-11-21-24(2)12-17/h4,6-7,10-12,14,18H,3,5,8-9,13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-methylpyrazol-4-yl)oxamide?
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-methylpyrazol-4-yl)oxamide has a molecular weight of 370.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-methylpyrazol-4-yl)oxamide is sourced from PubChem (CID 71883119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).