1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine

C16H24Cl2N4 — CID 111197586

IUPAC1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Cl)cc1Cl)NCC(C1CC1)N(C)C
InChIInChI=1S/C16H24Cl2N4/c1-19-16(21-10-15(22(2)3)11-4-5-11)20-9-12-6-7-13(17)8-14(12)18/h6-8,11,15H,4-5,9-10H2,1-3H3,(H2,19,20,21)
InChIKeyXIUZHRWMBZTYKT-UHFFFAOYSA-N
MW343.30 g/mol
LogP3.00
Rot. Bonds6

About 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine (PubChem CID 111197586) has the molecular formula C16H24Cl2N4 and a molecular weight of 343.30 g/mol. Its IUPAC name is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine
PubChem CID111197586
Molecular FormulaC16H24Cl2N4
Molecular Weight343.30 g/mol
Exact Mass342.14
IUPAC Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Cl)cc1Cl)NCC(C1CC1)N(C)C
InChIInChI=1S/C16H24Cl2N4/c1-19-16(21-10-15(22(2)3)11-4-5-11)20-9-12-6-7-13(17)8-14(12)18/h6-8,11,15H,4-5,9-10H2,1-3H3,(H2,19,20,21)
InChIKeyXIUZHRWMBZTYKT-UHFFFAOYSA-N
XLogP3.00
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 53.00
H-Bond Donors ≤ 52
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-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359913
1-(cyclopropylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine
CID 111197584
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109445081
1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111793411
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111900559
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785
1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111197818
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257605
1-[(2,4-dichlorophenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893037
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111865723
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394018
1-[(2,4-dichlorophenyl)methyl]-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111197463

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine (CID 111197586) is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(Cl)cc1Cl)NCC(C1CC1)N(C)C.
What is the InChIKey of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine?
The InChIKey is XIUZHRWMBZTYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2N4/c1-19-16(21-10-15(22(2)3)11-4-5-11)20-9-12-6-7-13(17)8-14(12)18/h6-8,11,15H,4-5,9-10H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine?
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine has a molecular weight of 343.30 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111197586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).