formic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine

C17H25N3O4 — CID 154907219

IUPACformic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine
SMILESCOC(C)(C)CC(C)NCc1ccc(-c2ncon2)cc1.O=CO
InChIInChI=1S/C16H23N3O2.CH2O2/c1-12(9-16(2,3)20-4)17-10-13-5-7-14(8-6-13)15-18-11-21-19-15;2-1-3/h5-8,11-12,17H,9-10H2,1-4H3;1H,(H,2,3)
InChIKeyFKYBIOXNRNSMSI-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.73
Rot. Bonds7

About formic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine

formic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine (PubChem CID 154907219) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is formic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine.

Molecular Properties

Compound Nameformic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine
PubChem CID154907219
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nameformic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine
SMILESCOC(C)(C)CC(C)NCc1ccc(-c2ncon2)cc1.O=CO
InChIInChI=1S/C16H23N3O2.CH2O2/c1-12(9-16(2,3)20-4)17-10-13-5-7-14(8-6-13)15-18-11-21-19-15;2-1-3/h5-8,11-12,17H,9-10H2,1-4H3;1H,(H,2,3)
InChIKeyFKYBIOXNRNSMSI-UHFFFAOYSA-N
XLogP2.73
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze formic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine with MolForge

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Related Compounds

N-[(4-bromophenyl)methyl]-4-methoxy-4-methylpentan-2-amine
CID 60749843
N-[(2R)-1-methoxypropan-2-yl]-4-(1,2,4-oxadiazol-3-yl)benzamide
CID 154835530
formic acid;N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]-1-propylpiperidin-4-amine
CID 154908701
(2S)-1-N,2-N-bis[(4-pyrimidin-2-ylphenyl)methyl]propane-1,2-diamine
CID 121405390
4-methoxy-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentan-2-amine
CID 61350220
N-(2-amino-2-methylpropyl)-4-(1,2,4-oxadiazol-3-yl)benzamide;hydrochloride
CID 119629349
N-(1H-imidazol-2-ylmethyl)-4-methoxy-4-methylpentan-2-amine
CID 64531008
3-[[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 125446533
4-(1,2,4-oxadiazol-3-yl)phenol
CID 135760588
4-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-methylpentan-2-amine
CID 54896409
4-methyl-4-[[4-(1,2,4-oxadiazol-3-yl)benzoyl]amino]pentanoic acid
CID 119357421
N-[2-(ethylamino)ethyl]-4-(1,2,4-oxadiazol-3-yl)benzamide
CID 119508201

Frequently Asked Questions

What is the IUPAC name of formic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine?
The IUPAC name of formic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine (CID 154907219) is formic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine.
What is the SMILES notation for formic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine?
The canonical SMILES for formic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine is COC(C)(C)CC(C)NCc1ccc(-c2ncon2)cc1.O=CO.
What is the InChIKey of formic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine?
The InChIKey is FKYBIOXNRNSMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2.CH2O2/c1-12(9-16(2,3)20-4)17-10-13-5-7-14(8-6-13)15-18-11-21-19-15;2-1-3/h5-8,11-12,17H,9-10H2,1-4H3;1H,(H,2,3).
What are the key properties of formic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine?
formic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine has a molecular weight of 335.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-methoxy-4-methyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pentan-2-amine is sourced from PubChem (CID 154907219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).