1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide

C24H38ClIN4O2 — CID 111919706

IUPAC1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC1(c2cc(Cl)ccc2OC)CCOCC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C24H37ClN4O2.HI/c1-26-23(28-19-9-12-29(16-19)20-5-3-4-6-20)27-17-24(10-13-31-14-11-24)21-15-18(25)7-8-22(21)30-2;/h7-8,15,19-20H,3-6,9-14,16-17H2,1-2H3,(H2,26,27,28);1H
InChIKeyWEDYFBNYQDNNOS-UHFFFAOYSA-N
MW576.95 g/mol
LogP4.20
Rot. Bonds6

About 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide

1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide (PubChem CID 111919706) has the molecular formula C24H38ClIN4O2 and a molecular weight of 576.95 g/mol. Its IUPAC name is 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
PubChem CID111919706
Molecular FormulaC24H38ClIN4O2
Molecular Weight576.95 g/mol
Exact Mass576.17
IUPAC Name1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC1(c2cc(Cl)ccc2OC)CCOCC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C24H37ClN4O2.HI/c1-26-23(28-19-9-12-29(16-19)20-5-3-4-6-20)27-17-24(10-13-31-14-11-24)21-15-18(25)7-8-22(21)30-2;/h7-8,15,19-20H,3-6,9-14,16-17H2,1-2H3,(H2,26,27,28);1H
InChIKeyWEDYFBNYQDNNOS-UHFFFAOYSA-N
XLogP4.20
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.95
LogP ≤ 54.20
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-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962707
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606322
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-(1-cyclopropylpyrrolidin-3-yl)-2-methylguanidine
CID 119150301
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136373
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111917226
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111919835
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940479
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 111833822
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909638
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119152610
(2R)-2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]propanamide
CID 119303817
4-chloro-N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111919184

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide (CID 111919706) is 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide is C/N=C(/NCC1(c2cc(Cl)ccc2OC)CCOCC1)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
The InChIKey is WEDYFBNYQDNNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClN4O2.HI/c1-26-23(28-19-9-12-29(16-19)20-5-3-4-6-20)27-17-24(10-13-31-14-11-24)21-15-18(25)7-8-22(21)30-2;/h7-8,15,19-20H,3-6,9-14,16-17H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide has a molecular weight of 576.95 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111919706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).