1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

C21H31ClN6O2 — CID 111917531

IUPAC1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1nc(C(C)C)no1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C21H31ClN6O2/c1-14(2)20-26-19(30-27-20)6-5-10-24-21(23-3)25-16-9-11-28(13-16)17-12-15(22)7-8-18(17)29-4/h7-8,12,14,16H,5-6,9-11,13H2,1-4H3,(H2,23,24,25)
InChIKeyMTMFEPZHNUJRAK-UHFFFAOYSA-N
MW434.97 g/mol
LogP3.23
Rot. Bonds8

About 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111917531) has the molecular formula C21H31ClN6O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID111917531
Molecular FormulaC21H31ClN6O2
Molecular Weight434.97 g/mol
Exact Mass434.22
IUPAC Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1nc(C(C)C)no1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C21H31ClN6O2/c1-14(2)20-26-19(30-27-20)6-5-10-24-21(23-3)25-16-9-11-28(13-16)17-12-15(22)7-8-18(17)29-4/h7-8,12,14,16H,5-6,9-11,13H2,1-4H3,(H2,23,24,25)
InChIKeyMTMFEPZHNUJRAK-UHFFFAOYSA-N
XLogP3.23
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111917327
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111922666
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111917043
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111917410
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111916928
propan-2-yl 3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111916921
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111917570
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine
CID 119150420
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111917482
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methylguanidine
CID 111917315
2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316333
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111917424

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111917531) is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is C/N=C(\NCCCc1nc(C(C)C)no1)NC1CCN(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is MTMFEPZHNUJRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN6O2/c1-14(2)20-26-19(30-27-20)6-5-10-24-21(23-3)25-16-9-11-28(13-16)17-12-15(22)7-8-18(17)29-4/h7-8,12,14,16H,5-6,9-11,13H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 434.97 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111917531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).