1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine

C20H26N6 — CID 111278023

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1cccc2cccnc12
InChIInChI=1S/C20H26N6/c1-15-13-16(2)26(25-15)12-6-11-23-20(21-3)24-14-18-8-4-7-17-9-5-10-22-19(17)18/h4-5,7-10,13H,6,11-12,14H2,1-3H3,(H2,21,23,24)
InChIKeyIUBHMEKZMGPCDU-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.80
Rot. Bonds6

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine (PubChem CID 111278023) has the molecular formula C20H26N6 and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
PubChem CID111278023
Molecular FormulaC20H26N6
Molecular Weight350.47 g/mol
Exact Mass350.22
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1cccc2cccnc12
InChIInChI=1S/C20H26N6/c1-15-13-16(2)26(25-15)12-6-11-23-20(21-3)24-14-18-8-4-7-17-9-5-10-22-19(17)18/h4-5,7-10,13H,6,11-12,14H2,1-3H3,(H2,21,23,24)
InChIKeyIUBHMEKZMGPCDU-UHFFFAOYSA-N
XLogP2.80
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.80
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-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280741
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111278924
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111280005
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111278820
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111324409
1-(3-indol-1-ylpropyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 111341753
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]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 111278325
1-[(2,4-dimethylphenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111278859
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111280033
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111755311

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine (CID 111278023) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine is C/N=C(\NCCCn1nc(C)cc1C)NCc1cccc2cccnc12.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine?
The InChIKey is IUBHMEKZMGPCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6/c1-15-13-16(2)26(25-15)12-6-11-23-20(21-3)24-14-18-8-4-7-17-9-5-10-22-19(17)18/h4-5,7-10,13H,6,11-12,14H2,1-3H3,(H2,21,23,24).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine has a molecular weight of 350.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine is sourced from PubChem (CID 111278023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).