methyl 2-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentylamino]phenyl]cyclopropane-1-carboxylate

C19H25N3O3 — CID 167077923

IUPACmethyl 2-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentylamino]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1c1cccc(NCCCCCc2nc(C)no2)c1
InChIInChI=1S/C19H25N3O3/c1-13-21-18(25-22-13)9-4-3-5-10-20-15-8-6-7-14(11-15)16-12-17(16)19(23)24-2/h6-8,11,16-17,20H,3-5,9-10,12H2,1-2H3
InChIKeyKILUARJJQBJZFS-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.48
Rot. Bonds9

About methyl 2-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentylamino]phenyl]cyclopropane-1-carboxylate

methyl 2-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentylamino]phenyl]cyclopropane-1-carboxylate (PubChem CID 167077923) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is methyl 2-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentylamino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentylamino]phenyl]cyclopropane-1-carboxylate
PubChem CID167077923
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Namemethyl 2-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentylamino]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1c1cccc(NCCCCCc2nc(C)no2)c1
InChIInChI=1S/C19H25N3O3/c1-13-21-18(25-22-13)9-4-3-5-10-20-15-8-6-7-14(11-15)16-12-17(16)19(23)24-2/h6-8,11,16-17,20H,3-5,9-10,12H2,1-2H3
InChIKeyKILUARJJQBJZFS-UHFFFAOYSA-N
XLogP3.48
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethene;3-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentyl]aniline
CID 154683572
N-(3-methoxyphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]acetamide
CID 106417232
[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl] 2-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 86956364
3-N-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pentyl]benzene-1,3-diamine;ethene
CID 154683922
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975923
3-[(4-methoxyphenyl)methoxymethyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 51094811
N-[(3-cyclopropylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106414078
cis-(3-methyl-1,2,4-oxadiazol-5-yl)methyl (1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 95914856
2-(3-aminophenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
CID 106413391
3-(3-methoxyanilino)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 109039607
N-[3-[(4-fluorophenyl)methoxy]phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 55830314
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111249218

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentylamino]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentylamino]phenyl]cyclopropane-1-carboxylate (CID 167077923) is methyl 2-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentylamino]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentylamino]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentylamino]phenyl]cyclopropane-1-carboxylate is COC(=O)C1CC1c1cccc(NCCCCCc2nc(C)no2)c1.
What is the InChIKey of methyl 2-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentylamino]phenyl]cyclopropane-1-carboxylate?
The InChIKey is KILUARJJQBJZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13-21-18(25-22-13)9-4-3-5-10-20-15-8-6-7-14(11-15)16-12-17(16)19(23)24-2/h6-8,11,16-17,20H,3-5,9-10,12H2,1-2H3.
What are the key properties of methyl 2-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentylamino]phenyl]cyclopropane-1-carboxylate?
methyl 2-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentylamino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pentylamino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 167077923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).