1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine

C15H21Cl2N3O — CID 111306025

IUPAC1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCOC1)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2N3O/c1-18-15(19-8-12-5-6-21-10-12)20(2)9-11-3-4-13(16)14(17)7-11/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,18,19)
InChIKeyODMCNGZDFXAMOB-UHFFFAOYSA-N
MW330.26 g/mol
LogP3.04
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine

1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine (PubChem CID 111306025) has the molecular formula C15H21Cl2N3O and a molecular weight of 330.26 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
PubChem CID111306025
Molecular FormulaC15H21Cl2N3O
Molecular Weight330.26 g/mol
Exact Mass329.11
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCC1CCOC1)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H21Cl2N3O/c1-18-15(19-8-12-5-6-21-10-12)20(2)9-11-3-4-13(16)14(17)7-11/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,18,19)
InChIKeyODMCNGZDFXAMOB-UHFFFAOYSA-N
XLogP3.04
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 86777646
1-[(3,4-dichlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119132055
1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 86777647
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111306439
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 111296030
1-[(3,5-dichlorophenyl)methyl]-1-methyl-3-[[(3S)-oxolan-3-yl]methyl]urea
CID 94198918
1-[(3-chlorophenyl)methyl]-3-(1,4-dioxan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119132025
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine
CID 119153524
1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111306199
1-[(3,4-dichlorophenyl)methyl]-3-(4-ethoxybutyl)-1,2-dimethylguanidine
CID 111306173
methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111306184
3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383279

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine (CID 111306025) is 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine is C/N=C(\NCC1CCOC1)N(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine?
The InChIKey is ODMCNGZDFXAMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O/c1-18-15(19-8-12-5-6-21-10-12)20(2)9-11-3-4-13(16)14(17)7-11/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,18,19).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine?
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine has a molecular weight of 330.26 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 111306025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).