1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine

C19H18ClN5O3 — CID 111612291

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C19H18ClN5O3/c1-21-19(22-9-12-2-7-15-16(8-12)27-11-26-15)23-10-17-24-18(25-28-17)13-3-5-14(20)6-4-13/h2-8H,9-11H2,1H3,(H2,21,22,23)
InChIKeyKBAABRIGMVCCTL-UHFFFAOYSA-N
MW399.84 g/mol
LogP2.98
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine (PubChem CID 111612291) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine
PubChem CID111612291
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C19H18ClN5O3/c1-21-19(22-9-12-2-7-15-16(8-12)27-11-26-15)23-10-17-24-18(25-28-17)13-3-5-14(20)6-4-13/h2-8H,9-11H2,1H3,(H2,21,22,23)
InChIKeyKBAABRIGMVCCTL-UHFFFAOYSA-N
XLogP2.98
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111612169
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111588248
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111612145
1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-methylguanidine
CID 111581101
2-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
CID 111612517
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18117951
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-cyclohexyl-2-methylguanidine
CID 111612263
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111554944
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111555023
1-benzyl-3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111554882
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(oxan-4-yl)guanidine
CID 119160473

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine (CID 111612291) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine is C/N=C(/NCc1ccc2c(c1)OCO2)NCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine?
The InChIKey is KBAABRIGMVCCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-21-19(22-9-12-2-7-15-16(8-12)27-11-26-15)23-10-17-24-18(25-28-17)13-3-5-14(20)6-4-13/h2-8H,9-11H2,1H3,(H2,21,22,23).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine has a molecular weight of 399.84 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111612291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).