2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine

C18H27ClN6 — CID 111792115

IUPAC2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCC(c1cnn(C)c1)N(C)C
InChIInChI=1S/C18H27ClN6/c1-5-20-18(21-10-14-6-8-16(19)9-7-14)22-12-17(24(2)3)15-11-23-25(4)13-15/h6-9,11,13,17H,5,10,12H2,1-4H3,(H2,20,21,22)
InChIKeyDUNPMBOIWQJVEU-UHFFFAOYSA-N
MW362.91 g/mol
LogP2.43
Rot. Bonds7

About 2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine

2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine (PubChem CID 111792115) has the molecular formula C18H27ClN6 and a molecular weight of 362.91 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine
PubChem CID111792115
Molecular FormulaC18H27ClN6
Molecular Weight362.91 g/mol
Exact Mass362.20
IUPAC Name2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCC(c1cnn(C)c1)N(C)C
InChIInChI=1S/C18H27ClN6/c1-5-20-18(21-10-14-6-8-16(19)9-7-14)22-12-17(24(2)3)15-11-23-25(4)13-15/h6-9,11,13,17H,5,10,12H2,1-4H3,(H2,20,21,22)
InChIKeyDUNPMBOIWQJVEU-UHFFFAOYSA-N
XLogP2.43
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.91
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111796705
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131475
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980863
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111132089
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111197152
N-tert-butyl-2-[[[[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]amino]-(ethylamino)methylidene]amino]acetamide
CID 111797332
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111797078
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111372147
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111372146
1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111793411
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111815470
1-benzyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790134

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine (CID 111792115) is 2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(Cl)cc1)NCC(c1cnn(C)c1)N(C)C.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine?
The InChIKey is DUNPMBOIWQJVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6/c1-5-20-18(21-10-14-6-8-16(19)9-7-14)22-12-17(24(2)3)15-11-23-25(4)13-15/h6-9,11,13,17H,5,10,12H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine?
2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine has a molecular weight of 362.91 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111792115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).