1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine

C19H30ClN7 — CID 111323850

IUPAC1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N/C)NCc1nnc(C)n1C)c1ccccc1Cl
InChIInChI=1S/C19H30ClN7/c1-6-27(7-2)17(15-10-8-9-11-16(15)20)12-22-19(21-4)23-13-18-25-24-14(3)26(18)5/h8-11,17H,6-7,12-13H2,1-5H3,(H2,21,22,23)
InChIKeyGAQIMRSABHGZTP-UHFFFAOYSA-N
MW391.95 g/mol
LogP2.53
Rot. Bonds8

About 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine

1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine (PubChem CID 111323850) has the molecular formula C19H30ClN7 and a molecular weight of 391.95 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
PubChem CID111323850
Molecular FormulaC19H30ClN7
Molecular Weight391.95 g/mol
Exact Mass391.23
IUPAC Name1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N/C)NCc1nnc(C)n1C)c1ccccc1Cl
InChIInChI=1S/C19H30ClN7/c1-6-27(7-2)17(15-10-8-9-11-16(15)20)12-22-19(21-4)23-13-18-25-24-14(3)26(18)5/h8-11,17H,6-7,12-13H2,1-5H3,(H2,21,22,23)
InChIKeyGAQIMRSABHGZTP-UHFFFAOYSA-N
XLogP2.53
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111323992
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111323876
4-[[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111323961
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111323884
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-2-methylguanidine
CID 111830519
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111323960
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111323856
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881308
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111323959
N-tert-butyl-2-[[N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111323978
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111515957
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111323955

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine (CID 111323850) is 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine is CCN(CC)C(CN/C(=N/C)NCc1nnc(C)n1C)c1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The InChIKey is GAQIMRSABHGZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN7/c1-6-27(7-2)17(15-10-8-9-11-16(15)20)12-22-19(21-4)23-13-18-25-24-14(3)26(18)5/h8-11,17H,6-7,12-13H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine has a molecular weight of 391.95 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111323850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).