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

C16H31IN6O — CID 111026986

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCCN1CCOCC1.I
InChIInChI=1S/C16H30N6O.HI/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);1H
InChIKeyGXZVVYWANWGPIM-UHFFFAOYSA-N
MW450.37 g/mol
LogP1.01
Rot. Bonds7

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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111026986) has the molecular formula C16H31IN6O and a molecular weight of 450.37 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111026986
Molecular FormulaC16H31IN6O
Molecular Weight450.37 g/mol
Exact Mass450.16
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCCN1CCOCC1.I
InChIInChI=1S/C16H30N6O.HI/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);1H
InChIKeyGXZVVYWANWGPIM-UHFFFAOYSA-N
XLogP1.01
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 51.01
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'}, {'alert_name': 'iodine', '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
CID 111026987
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111279114
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-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111783830
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111837533

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;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111026986) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is C/N=C(\NCCCn1nc(C)cc1C)NCCN1CCOCC1.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is GXZVVYWANWGPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O.HI/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);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 450.37 g/mol, XLogP of 1.01, 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;hydroiodide is sourced from PubChem (CID 111026986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).