1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C19H28F3IN4O — CID 111867329

IUPAC1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(c1ccc(C(F)(F)F)cc1)N1CCOCC1.I
InChIInChI=1S/C19H27F3N4O.HI/c1-23-18(24-12-14-2-3-14)25-13-17(26-8-10-27-11-9-26)15-4-6-16(7-5-15)19(20,21)22;/h4-7,14,17H,2-3,8-13H2,1H3,(H2,23,24,25);1H
InChIKeySLRXXNQXYKQQTJ-UHFFFAOYSA-N
MW512.36 g/mol
LogP3.27
Rot. Bonds6

About 1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111867329) has the molecular formula C19H28F3IN4O and a molecular weight of 512.36 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111867329
Molecular FormulaC19H28F3IN4O
Molecular Weight512.36 g/mol
Exact Mass512.13
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(c1ccc(C(F)(F)F)cc1)N1CCOCC1.I
InChIInChI=1S/C19H27F3N4O.HI/c1-23-18(24-12-14-2-3-14)25-13-17(26-8-10-27-11-9-26)15-4-6-16(7-5-15)19(20,21)22;/h4-7,14,17H,2-3,8-13H2,1H3,(H2,23,24,25);1H
InChIKeySLRXXNQXYKQQTJ-UHFFFAOYSA-N
XLogP3.27
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(cyclopropylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311739
1,2-dimethyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 91641994
2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472431
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111406056
1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111869687
2-methyl-1-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969757
1-(3-cyclopropylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111795474
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111765333
1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111765320
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111765251
N-[(2R)-2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide
CID 94799529
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778612

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111867329) is 1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is C/N=C(\NCC1CC1)NCC(c1ccc(C(F)(F)F)cc1)N1CCOCC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is SLRXXNQXYKQQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O.HI/c1-23-18(24-12-14-2-3-14)25-13-17(26-8-10-27-11-9-26)15-4-6-16(7-5-15)19(20,21)22;/h4-7,14,17H,2-3,8-13H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 512.36 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111867329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).