2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine

C16H16ClN3O3 — CID 111022472

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C16H16ClN3O3/c1-21-13-5-3-11(7-12(13)17)20-16(18)19-8-10-2-4-14-15(6-10)23-9-22-14/h2-7H,8-9H2,1H3,(H3,18,19,20)
InChIKeyWTUFRYPJXYNODC-UHFFFAOYSA-N
MW333.78 g/mol
LogP3.00
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine (PubChem CID 111022472) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine
PubChem CID111022472
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C16H16ClN3O3/c1-21-13-5-3-11(7-12(13)17)20-16(18)19-8-10-2-4-14-15(6-10)23-9-22-14/h2-7H,8-9H2,1H3,(H3,18,19,20)
InChIKeyWTUFRYPJXYNODC-UHFFFAOYSA-N
XLogP3.00
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816782
1-(3-chloro-4-methoxyphenyl)-2-[[3-(dimethylamino)phenyl]methyl]guanidine
CID 111045650
1-(3-chloro-4-methoxyphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804265
1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051787
1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033549
methyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]benzoate
CID 111024056
methyl N-[4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066322
1-(3-chloro-4-methoxyphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111045106
4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111048438

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine (CID 111022472) is 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine is COc1ccc(N/C(N)=N/Cc2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine?
The InChIKey is WTUFRYPJXYNODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-21-13-5-3-11(7-12(13)17)20-16(18)19-8-10-2-4-14-15(6-10)23-9-22-14/h2-7H,8-9H2,1H3,(H3,18,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine has a molecular weight of 333.78 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine is sourced from PubChem (CID 111022472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).