1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide

C19H28Cl2IN3O — CID 111870736

IUPAC1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCC1CC1.I
InChIInChI=1S/C19H27Cl2N3O.HI/c1-2-22-18(23-12-14-3-4-14)24-13-19(7-9-25-10-8-19)16-6-5-15(20)11-17(16)21;/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H2,22,23,24);1H
InChIKeyGDTPDBYTGVQBDI-UHFFFAOYSA-N
MW512.26 g/mol
LogP4.62
Rot. Bonds6

About 1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide

1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111870736) has the molecular formula C19H28Cl2IN3O and a molecular weight of 512.26 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111870736
Molecular FormulaC19H28Cl2IN3O
Molecular Weight512.26 g/mol
Exact Mass511.07
IUPAC Name1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCC1CC1.I
InChIInChI=1S/C19H27Cl2N3O.HI/c1-2-22-18(23-12-14-3-4-14)24-13-19(7-9-25-10-8-19)16-6-5-15(20)11-17(16)21;/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H2,22,23,24);1H
InChIKeyGDTPDBYTGVQBDI-UHFFFAOYSA-N
XLogP4.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.26
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897188
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850052
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472243
1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081399
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111188305
1-(cyclopropylmethyl)-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111869800
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111867643
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111393274
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111839798
4-acetyl-N'-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110962475
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111837287
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111961223

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide (CID 111870736) is 1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is GDTPDBYTGVQBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2N3O.HI/c1-2-22-18(23-12-14-3-4-14)24-13-19(7-9-25-10-8-19)16-6-5-15(20)11-17(16)21;/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide?
1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 512.26 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111870736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).