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

C22H35ClIN3O2 — CID 111839798

IUPAC2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2Cl)CCOCC1)NCCCOCC1CC1.I
InChIInChI=1S/C22H34ClN3O2.HI/c1-2-24-21(25-12-5-13-28-16-18-8-9-18)26-17-22(10-14-27-15-11-22)19-6-3-4-7-20(19)23;/h3-4,6-7,18H,2,5,8-17H2,1H3,(H2,24,25,26);1H
InChIKeyDXQBRNASOUMQFC-UHFFFAOYSA-N
MW535.90 g/mol
LogP4.38
Rot. Bonds10

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

2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111839798) has the molecular formula C22H35ClIN3O2 and a molecular weight of 535.90 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
PubChem CID111839798
Molecular FormulaC22H35ClIN3O2
Molecular Weight535.90 g/mol
Exact Mass535.15
IUPAC Name2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2Cl)CCOCC1)NCCCOCC1CC1.I
InChIInChI=1S/C22H34ClN3O2.HI/c1-2-24-21(25-12-5-13-28-16-18-8-9-18)26-17-22(10-14-27-15-11-22)19-6-3-4-7-20(19)23;/h3-4,6-7,18H,2,5,8-17H2,1H3,(H2,24,25,26);1H
InChIKeyDXQBRNASOUMQFC-UHFFFAOYSA-N
XLogP4.38
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.90
LogP ≤ 54.38
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

2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111393274
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111392614
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643425
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111648476
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644607
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646781
1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111870736
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645449
1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111797954
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
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645450

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide (CID 111839798) is 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1(c2ccccc2Cl)CCOCC1)NCCCOCC1CC1.I.
What is the InChIKey of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide?
The InChIKey is DXQBRNASOUMQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN3O2.HI/c1-2-24-21(25-12-5-13-28-16-18-8-9-18)26-17-22(10-14-27-15-11-22)19-6-3-4-7-20(19)23;/h3-4,6-7,18H,2,5,8-17H2,1H3,(H2,24,25,26);1H.
What are the key properties of 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide?
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 535.90 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111839798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).