1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine

C13H23N3O2 — CID 65094591

IUPAC1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESCOCCCc1noc(C2(N)CCCCCC2)n1
InChIInChI=1S/C13H23N3O2/c1-17-10-6-7-11-15-12(18-16-11)13(14)8-4-2-3-5-9-13/h2-10,14H2,1H3
InChIKeyJYLPOEHQFIHNCQ-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.16
Rot. Bonds5

About 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine

1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (PubChem CID 65094591) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
PubChem CID65094591
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESCOCCCc1noc(C2(N)CCCCCC2)n1
InChIInChI=1S/C13H23N3O2/c1-17-10-6-7-11-15-12(18-16-11)13(14)8-4-2-3-5-9-13/h2-10,14H2,1H3
InChIKeyJYLPOEHQFIHNCQ-UHFFFAOYSA-N
XLogP2.16
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 102926823
1-(3-butyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-amine
CID 79404339
1-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106814548
2-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 82762266
3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]piperidin-3-ol
CID 106950231
1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65130648
ethyl 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79472255
1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65130101
[1-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 102926483
1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 81161289
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65137376
1-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 62553229

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The IUPAC name of 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (CID 65094591) is 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.
What is the SMILES notation for 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The canonical SMILES for 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is COCCCc1noc(C2(N)CCCCCC2)n1.
What is the InChIKey of 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The InChIKey is JYLPOEHQFIHNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-17-10-6-7-11-15-12(18-16-11)13(14)8-4-2-3-5-9-13/h2-10,14H2,1H3.
What are the key properties of 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine has a molecular weight of 253.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is sourced from PubChem (CID 65094591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).