1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine

C22H36N6 — CID 111011015

IUPAC1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N/C)NCCCn1nc(C)cc1C)c1ccccc1
InChIInChI=1S/C22H36N6/c1-6-27(7-2)21(20-12-9-8-10-13-20)17-25-22(23-5)24-14-11-15-28-19(4)16-18(3)26-28/h8-10,12-13,16,21H,6-7,11,14-15,17H2,1-5H3,(H2,23,24,25)
InChIKeyDPMNOTFWPITMAI-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.14
Rot. Bonds10

About 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine

1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine (PubChem CID 111011015) has the molecular formula C22H36N6 and a molecular weight of 384.57 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
PubChem CID111011015
Molecular FormulaC22H36N6
Molecular Weight384.57 g/mol
Exact Mass384.30
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N/C)NCCCn1nc(C)cc1C)c1ccccc1
InChIInChI=1S/C22H36N6/c1-6-27(7-2)21(20-12-9-8-10-13-20)17-25-22(23-5)24-14-11-15-28-19(4)16-18(3)26-28/h8-10,12-13,16,21H,6-7,11,14-15,17H2,1-5H3,(H2,23,24,25)
InChIKeyDPMNOTFWPITMAI-UHFFFAOYSA-N
XLogP3.14
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111795259
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135944
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111280598
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280271
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111280553
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-fluorophenoxy)butyl]-2-methylguanidine
CID 111968757
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111280552
1-[2-(dimethylamino)-4-methylpentyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280307
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111010920
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111514114

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine (CID 111011015) is 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine is CCN(CC)C(CN/C(=N/C)NCCCn1nc(C)cc1C)c1ccccc1.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
The InChIKey is DPMNOTFWPITMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6/c1-6-27(7-2)21(20-12-9-8-10-13-20)17-25-22(23-5)24-14-11-15-28-19(4)16-18(3)26-28/h8-10,12-13,16,21H,6-7,11,14-15,17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine has a molecular weight of 384.57 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111011015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).