1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C20H27IN4O3 — CID 111869739

IUPAC1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Oc2c(OC)cccc2OC)nc1)NCC1CC1.I
InChIInChI=1S/C20H26N4O3.HI/c1-21-20(23-11-14-7-8-14)24-13-15-9-10-18(22-12-15)27-19-16(25-2)5-4-6-17(19)26-3;/h4-6,9-10,12,14H,7-8,11,13H2,1-3H3,(H2,21,23,24);1H
InChIKeyTZPNJMIDFRBACK-UHFFFAOYSA-N
MW498.37 g/mol
LogP3.58
Rot. Bonds8

About 1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111869739) has the molecular formula C20H27IN4O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111869739
Molecular FormulaC20H27IN4O3
Molecular Weight498.37 g/mol
Exact Mass498.11
IUPAC Name1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Oc2c(OC)cccc2OC)nc1)NCC1CC1.I
InChIInChI=1S/C20H26N4O3.HI/c1-21-20(23-11-14-7-8-14)24-13-15-9-10-18(22-12-15)27-19-16(25-2)5-4-6-17(19)26-3;/h4-6,9-10,12,14H,7-8,11,13H2,1-3H3,(H2,21,23,24);1H
InChIKeyTZPNJMIDFRBACK-UHFFFAOYSA-N
XLogP3.58
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111870451
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255963
1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111151440
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111938404
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349989
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354904
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111564256
1-(cyclopropylmethyl)-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111869553
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201988
1-[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]-N-methylmethanamine
CID 62298293
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181887
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111576577

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111869739) is 1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(Oc2c(OC)cccc2OC)nc1)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is TZPNJMIDFRBACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.HI/c1-21-20(23-11-14-7-8-14)24-13-15-9-10-18(22-12-15)27-19-16(25-2)5-4-6-17(19)26-3;/h4-6,9-10,12,14H,7-8,11,13H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 498.37 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111869739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).