ethane;2-methoxy-2-methylpropane;N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide

C21H42N4O3 — CID 144721893

IUPACethane;2-methoxy-2-methylpropane;N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide
SMILESCC.COC(C)(C)C.Cc1nn(C2CCCCO2)cc1CN(C)CCNC=O
InChIInChI=1S/C14H24N4O2.C5H12O.C2H6/c1-12-13(9-17(2)7-6-15-11-19)10-18(16-12)14-5-3-4-8-20-14;1-5(2,3)6-4;1-2/h10-11,14H,3-9H2,1-2H3,(H,15,19);1-4H3;1-2H3
InChIKeyJRTGNRFKXIBPFY-UHFFFAOYSA-N
MW398.59 g/mol
LogP3.53
Rot. Bonds7

About ethane;2-methoxy-2-methylpropane;N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide

ethane;2-methoxy-2-methylpropane;N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide (PubChem CID 144721893) has the molecular formula C21H42N4O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is ethane;2-methoxy-2-methylpropane;N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide.

Molecular Properties

Compound Nameethane;2-methoxy-2-methylpropane;N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide
PubChem CID144721893
Molecular FormulaC21H42N4O3
Molecular Weight398.59 g/mol
Exact Mass398.33
IUPAC Nameethane;2-methoxy-2-methylpropane;N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide
SMILESCC.COC(C)(C)C.Cc1nn(C2CCCCO2)cc1CN(C)CCNC=O
InChIInChI=1S/C14H24N4O2.C5H12O.C2H6/c1-12-13(9-17(2)7-6-15-11-19)10-18(16-12)14-5-3-4-8-20-14;1-5(2,3)6-4;1-2/h10-11,14H,3-9H2,1-2H3,(H,15,19);1-4H3;1-2H3
InChIKeyJRTGNRFKXIBPFY-UHFFFAOYSA-N
XLogP3.53
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-2-methylpropane;N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide?
The IUPAC name of ethane;2-methoxy-2-methylpropane;N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide (CID 144721893) is ethane;2-methoxy-2-methylpropane;N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide.
What is the SMILES notation for ethane;2-methoxy-2-methylpropane;N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide?
The canonical SMILES for ethane;2-methoxy-2-methylpropane;N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide is CC.COC(C)(C)C.Cc1nn(C2CCCCO2)cc1CN(C)CCNC=O.
What is the InChIKey of ethane;2-methoxy-2-methylpropane;N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide?
The InChIKey is JRTGNRFKXIBPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2.C5H12O.C2H6/c1-12-13(9-17(2)7-6-15-11-19)10-18(16-12)14-5-3-4-8-20-14;1-5(2,3)6-4;1-2/h10-11,14H,3-9H2,1-2H3,(H,15,19);1-4H3;1-2H3.
What are the key properties of ethane;2-methoxy-2-methylpropane;N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide?
ethane;2-methoxy-2-methylpropane;N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide has a molecular weight of 398.59 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-2-methylpropane;N-[2-[methyl-[[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]formamide is sourced from PubChem (CID 144721893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).