1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine

C16H21Cl2N5 — CID 111306467

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine
SMILESCCN/C(=N\CCn1cccn1)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2N5/c1-3-19-16(20-8-10-23-9-4-7-21-23)22(2)12-13-5-6-14(17)15(18)11-13/h4-7,9,11H,3,8,10,12H2,1-2H3,(H,19,20)
InChIKeyROBYZQAXFBSVTJ-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.29
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine

1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine (PubChem CID 111306467) has the molecular formula C16H21Cl2N5 and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine
PubChem CID111306467
Molecular FormulaC16H21Cl2N5
Molecular Weight354.29 g/mol
Exact Mass353.12
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine
SMILESCCN/C(=N\CCn1cccn1)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H21Cl2N5/c1-3-19-16(20-8-10-23-9-4-7-21-23)22(2)12-13-5-6-14(17)15(18)11-13/h4-7,9,11H,3,8,10,12H2,1-2H3,(H,19,20)
InChIKeyROBYZQAXFBSVTJ-UHFFFAOYSA-N
XLogP3.29
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111286486
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-methylguanidine
CID 111514980
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111272788
2-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111306373
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111306340
1-[(3,4-dichlorophenyl)methyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-1-methylguanidine
CID 111306399
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine
CID 111297491
N-[2-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111306265
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111288646
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111306047
1-[4-[[[(3,4-dichlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111306100
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111306069

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine (CID 111306467) is 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine is CCN/C(=N\CCn1cccn1)N(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine?
The InChIKey is ROBYZQAXFBSVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N5/c1-3-19-16(20-8-10-23-9-4-7-21-23)22(2)12-13-5-6-14(17)15(18)11-13/h4-7,9,11H,3,8,10,12H2,1-2H3,(H,19,20).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine?
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine has a molecular weight of 354.29 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine is sourced from PubChem (CID 111306467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).