1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine

C20H31N7O — CID 111280005

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1cccnc1N1CCOCC1
InChIInChI=1S/C20H31N7O/c1-16-14-17(2)27(25-16)9-5-8-23-20(21-3)24-15-18-6-4-7-22-19(18)26-10-12-28-13-11-26/h4,6-7,14H,5,8-13,15H2,1-3H3,(H2,21,23,24)
InChIKeyYOTGAQDHQUHSIW-UHFFFAOYSA-N
MW385.52 g/mol
LogP1.49
Rot. Bonds7

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111280005) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
PubChem CID111280005
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1cccnc1N1CCOCC1
InChIInChI=1S/C20H31N7O/c1-16-14-17(2)27(25-16)9-5-8-23-20(21-3)24-15-18-6-4-7-22-19(18)26-10-12-28-13-11-26/h4,6-7,14H,5,8-13,15H2,1-3H3,(H2,21,23,24)
InChIKeyYOTGAQDHQUHSIW-UHFFFAOYSA-N
XLogP1.49
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 111278023
2-methyl-1-(5-methylhexyl)-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111580276
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111026987
1-(3-indol-1-ylpropyl)-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111341807
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111026986
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278352
1-(2-methoxyethyl)-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 75419719
1-[(2-butoxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280741
2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-prop-2-enylguanidine
CID 110979717
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111278924
2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111004615
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111230148

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine (CID 111280005) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine is C/N=C(\NCCCn1nc(C)cc1C)NCc1cccnc1N1CCOCC1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is YOTGAQDHQUHSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O/c1-16-14-17(2)27(25-16)9-5-8-23-20(21-3)24-15-18-6-4-7-22-19(18)26-10-12-28-13-11-26/h4,6-7,14H,5,8-13,15H2,1-3H3,(H2,21,23,24).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 385.52 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111280005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).