1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine

C19H26ClN5O2 — CID 111588357

IUPAC1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C19H26ClN5O2/c1-21-19(22-9-3-11-26-13-14-6-7-14)23-10-8-17-24-18(25-27-17)15-4-2-5-16(20)12-15/h2,4-5,12,14H,3,6-11,13H2,1H3,(H2,21,22,23)
InChIKeyQUQUXUNIMYESIT-UHFFFAOYSA-N
MW391.90 g/mol
LogP2.91
Rot. Bonds10

About 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine

1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine (PubChem CID 111588357) has the molecular formula C19H26ClN5O2 and a molecular weight of 391.90 g/mol. Its IUPAC name is 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
PubChem CID111588357
Molecular FormulaC19H26ClN5O2
Molecular Weight391.90 g/mol
Exact Mass391.18
IUPAC Name1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCC1CC1)NCCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C19H26ClN5O2/c1-21-19(22-9-3-11-26-13-14-6-7-14)23-10-8-17-24-18(25-27-17)15-4-2-5-16(20)12-15/h2,4-5,12,14H,3,6-11,13H2,1H3,(H2,21,22,23)
InChIKeyQUQUXUNIMYESIT-UHFFFAOYSA-N
XLogP2.91
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111588047
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111588015
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111588248
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-pentylguanidine
CID 111612625
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111588142
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111588342
1-[2-(3-chlorophenoxy)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111391520
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111358528
1-[2-(2-chlorophenyl)ethyl]-3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111612722
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111612595
1-(3-butoxypropyl)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
CID 111612453
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111612403

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine (CID 111588357) is 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCC1CC1)NCCc1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
The InChIKey is QUQUXUNIMYESIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O2/c1-21-19(22-9-3-11-26-13-14-6-7-14)23-10-8-17-24-18(25-27-17)15-4-2-5-16(20)12-15/h2,4-5,12,14H,3,6-11,13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine?
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine has a molecular weight of 391.90 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111588357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).