2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide

C23H37ClIN3O3 — CID 111393274

IUPAC2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cc(Cl)ccc2OC)CCOCC1)NCCCOCC1CC1.I
InChIInChI=1S/C23H36ClN3O3.HI/c1-3-25-22(26-11-4-12-30-16-18-5-6-18)27-17-23(9-13-29-14-10-23)20-15-19(24)7-8-21(20)28-2;/h7-8,15,18H,3-6,9-14,16-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyVLVNFKZAYCFQAK-UHFFFAOYSA-N
MW565.92 g/mol
LogP4.39
Rot. Bonds11

About 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide

2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111393274) has the molecular formula C23H37ClIN3O3 and a molecular weight of 565.92 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
PubChem CID111393274
Molecular FormulaC23H37ClIN3O3
Molecular Weight565.92 g/mol
Exact Mass565.16
IUPAC Name2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cc(Cl)ccc2OC)CCOCC1)NCCCOCC1CC1.I
InChIInChI=1S/C23H36ClN3O3.HI/c1-3-25-22(26-11-4-12-30-16-18-5-6-18)27-17-23(9-13-29-14-10-23)20-15-19(24)7-8-21(20)28-2;/h7-8,15,18H,3-6,9-14,16-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyVLVNFKZAYCFQAK-UHFFFAOYSA-N
XLogP4.39
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.92
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111839798
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643425
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111961223
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111392614
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642592
1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111870736
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646781
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973566
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404247
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648079
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897188
1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971640

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide (CID 111393274) is 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1(c2cc(Cl)ccc2OC)CCOCC1)NCCCOCC1CC1.I.
What is the InChIKey of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide?
The InChIKey is VLVNFKZAYCFQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClN3O3.HI/c1-3-25-22(26-11-4-12-30-16-18-5-6-18)27-17-23(9-13-29-14-10-23)20-15-19(24)7-8-21(20)28-2;/h7-8,15,18H,3-6,9-14,16-17H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide?
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 565.92 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111393274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).