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

C16H30N6O — CID 111026987

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCCN1CCOCC1
InChIInChI=1S/C16H30N6O/c1-14-13-15(2)22(20-14)7-4-5-18-16(17-3)19-6-8-21-9-11-23-12-10-21/h13H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyBIAJMVKFVYQJDJ-UHFFFAOYSA-N
MW322.46 g/mol
LogP0.39
Rot. Bonds7

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine (PubChem CID 111026987) has the molecular formula C16H30N6O and a molecular weight of 322.46 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
PubChem CID111026987
Molecular FormulaC16H30N6O
Molecular Weight322.46 g/mol
Exact Mass322.25
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCCN1CCOCC1
InChIInChI=1S/C16H30N6O/c1-14-13-15(2)22(20-14)7-4-5-18-16(17-3)19-6-8-21-9-11-23-12-10-21/h13H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyBIAJMVKFVYQJDJ-UHFFFAOYSA-N
XLogP0.39
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111026986
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111279931
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111279158
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-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278352
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111280305
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-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111280005
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111837575
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111837533
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111514122

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine (CID 111026987) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine is C/N=C(\NCCCn1nc(C)cc1C)NCCN1CCOCC1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is BIAJMVKFVYQJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O/c1-14-13-15(2)22(20-14)7-4-5-18-16(17-3)19-6-8-21-9-11-23-12-10-21/h13H,4-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 322.46 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-ylethyl)guanidine is sourced from PubChem (CID 111026987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).