2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C16H31F3IN5O — CID 111915288

IUPAC2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCOCC1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C16H30F3N5O.HI/c1-20-15(21-5-2-3-6-23-8-10-25-11-9-23)22-14-4-7-24(12-14)13-16(17,18)19;/h14H,2-13H2,1H3,(H2,20,21,22);1H
InChIKeyJHYYTWJAVLPISZ-UHFFFAOYSA-N
MW493.36 g/mol
LogP1.52
Rot. Bonds7

About 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111915288) has the molecular formula C16H31F3IN5O and a molecular weight of 493.36 g/mol. Its IUPAC name is 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111915288
Molecular FormulaC16H31F3IN5O
Molecular Weight493.36 g/mol
Exact Mass493.15
IUPAC Name2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCOCC1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C16H30F3N5O.HI/c1-20-15(21-5-2-3-6-23-8-10-25-11-9-23)22-14-4-7-24(12-14)13-16(17,18)19;/h14H,2-13H2,1H3,(H2,20,21,22);1H
InChIKeyJHYYTWJAVLPISZ-UHFFFAOYSA-N
XLogP1.52
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 51.52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-morpholin-4-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111085566
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914960
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 84584164
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 97214100
1-hexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111160937
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111916129
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914296
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913775
2-methyl-1-(4-morpholin-4-ylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318144
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914971
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111390797
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914972

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111915288) is 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCCCCN1CCOCC1)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is JHYYTWJAVLPISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O.HI/c1-20-15(21-5-2-3-6-23-8-10-25-11-9-23)22-14-4-7-24(12-14)13-16(17,18)19;/h14H,2-13H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 493.36 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111915288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).