1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine

C14H21Cl2N3O — CID 111306199

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
SMILESC/N=C(\NCCCOC)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H21Cl2N3O/c1-17-14(18-7-4-8-20-3)19(2)10-11-5-6-12(15)13(16)9-11/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyKRUIWBSMPONPEM-UHFFFAOYSA-N
MW318.25 g/mol
LogP3.04
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine

1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine (PubChem CID 111306199) has the molecular formula C14H21Cl2N3O and a molecular weight of 318.25 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
PubChem CID111306199
Molecular FormulaC14H21Cl2N3O
Molecular Weight318.25 g/mol
Exact Mass317.11
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
SMILESC/N=C(\NCCCOC)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H21Cl2N3O/c1-17-14(18-7-4-8-20-3)19(2)10-11-5-6-12(15)13(16)9-11/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyKRUIWBSMPONPEM-UHFFFAOYSA-N
XLogP3.04
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(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
1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine
CID 111294289
3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299093
1-[(4-chlorophenyl)methyl]-3-(2-methoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111294068
1-[(3-chlorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111305352
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111306230
methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111306452
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111306058
N-[2-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111306339
1-[(3-chlorophenyl)methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethylguanidine
CID 111305205
methyl 5-[[N-[(4-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]pentanoate
CID 111293745

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine (CID 111306199) is 1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine is C/N=C(\NCCCOC)N(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine?
The InChIKey is KRUIWBSMPONPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N3O/c1-17-14(18-7-4-8-20-3)19(2)10-11-5-6-12(15)13(16)9-11/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine?
1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine has a molecular weight of 318.25 g/mol, XLogP of 3.04, 6 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]-3-(3-methoxypropyl)-1,2-dimethylguanidine is sourced from PubChem (CID 111306199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).