1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide

C22H30IN3O3 — CID 111078988

IUPAC1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2(c3ccccc3OC)CCCC2)c1.I
InChIInChI=1S/C22H29N3O3.HI/c1-26-16-10-11-20(28-3)18(14-16)25-21(23)24-15-22(12-6-7-13-22)17-8-4-5-9-19(17)27-2;/h4-5,8-11,14H,6-7,12-13,15H2,1-3H3,(H3,23,24,25);1H
InChIKeyZZANSKOYFAQTLN-UHFFFAOYSA-N
MW511.40 g/mol
LogP4.57
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide

1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide (PubChem CID 111078988) has the molecular formula C22H30IN3O3 and a molecular weight of 511.40 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide
PubChem CID111078988
Molecular FormulaC22H30IN3O3
Molecular Weight511.40 g/mol
Exact Mass511.13
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2(c3ccccc3OC)CCCC2)c1.I
InChIInChI=1S/C22H29N3O3.HI/c1-26-16-10-11-20(28-3)18(14-16)25-21(23)24-15-22(12-6-7-13-22)17-8-4-5-9-19(17)27-2;/h4-5,8-11,14H,6-7,12-13,15H2,1-3H3,(H3,23,24,25);1H
InChIKeyZZANSKOYFAQTLN-UHFFFAOYSA-N
XLogP4.57
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.40
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,5-dimethoxyphenyl)-2-[(1-propoxycyclohexyl)methyl]guanidine
CID 111823259
2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-pyridin-2-ylguanidine
CID 119120271
1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080572
1-(2,5-dimethoxyphenyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080966
1-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111821109
1-(3,4-dimethoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111081360
N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111078968
2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110926616
N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]thiomorpholine-4-carboximidamide
CID 111078997
2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111068051
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111812929
1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine
CID 111023982

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide (CID 111078988) is 1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CC2(c3ccccc3OC)CCCC2)c1.I.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide?
The InChIKey is ZZANSKOYFAQTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.HI/c1-26-16-10-11-20(28-3)18(14-16)25-21(23)24-15-22(12-6-7-13-22)17-8-4-5-9-19(17)27-2;/h4-5,8-11,14H,6-7,12-13,15H2,1-3H3,(H3,23,24,25);1H.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide?
1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide has a molecular weight of 511.40 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[[1-(2-methoxyphenyl)cyclopentyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111078988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).