1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

C19H31IN4O — CID 111277134

IUPAC1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C19H30N4O.HI/c1-15-3-7-18(8-4-15)24-12-10-21-19(20-2)22-13-16-9-11-23(14-16)17-5-6-17;/h3-4,7-8,16-17H,5-6,9-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyIVFDMOCCGOZDPN-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.64
Rot. Bonds7

About 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111277134) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111277134
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C19H30N4O.HI/c1-15-3-7-18(8-4-15)24-12-10-21-19(20-2)22-13-16-9-11-23(14-16)17-5-6-17;/h3-4,7-8,16-17H,5-6,9-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyIVFDMOCCGOZDPN-UHFFFAOYSA-N
XLogP2.64
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111783758
1-(2-cycloheptyloxyethyl)-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111575172
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418828
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111845664
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111410760
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005962
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400549
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111410763
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199352
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898248
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111390854
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338849

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111277134) is 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is C/N=C(/NCCOc1ccc(C)cc1)NCC1CCN(C2CC2)C1.I.
What is the InChIKey of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is IVFDMOCCGOZDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-15-3-7-18(8-4-15)24-12-10-21-19(20-2)22-13-16-9-11-23(14-16)17-5-6-17;/h3-4,7-8,16-17H,5-6,9-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111277134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).