1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide

C18H28ClIN4O — CID 109463949

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCC1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C18H27ClN4O.HI/c1-2-20-17(21-13-18(24)8-4-9-18)22-15-7-10-23(12-15)16-6-3-5-14(19)11-16;/h3,5-6,11,15,24H,2,4,7-10,12-13H2,1H3,(H2,20,21,22);1H
InChIKeyATKDDWPMTIIPQX-UHFFFAOYSA-N
MW478.81 g/mol
LogP3.01
Rot. Bonds5

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide (PubChem CID 109463949) has the molecular formula C18H28ClIN4O and a molecular weight of 478.81 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
PubChem CID109463949
Molecular FormulaC18H28ClIN4O
Molecular Weight478.81 g/mol
Exact Mass478.10
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(O)CCC1)NC1CCN(c2cccc(Cl)c2)C1.I
InChIInChI=1S/C18H27ClN4O.HI/c1-2-20-17(21-13-18(24)8-4-9-18)22-15-7-10-23(12-15)16-6-3-5-14(19)11-16;/h3,5-6,11,15,24H,2,4,7-10,12-13H2,1H3,(H2,20,21,22);1H
InChIKeyATKDDWPMTIIPQX-UHFFFAOYSA-N
XLogP3.01
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.81
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 109463461
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 109462963
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[1-(2-methoxyethyl)cyclopropyl]methyl]guanidine
CID 109464106
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109463637
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 109463252
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109463237
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 109463649
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111995405
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine
CID 111995287
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 109463427
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 109463820
3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109462761

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide (CID 109463949) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(O)CCC1)NC1CCN(c2cccc(Cl)c2)C1.I.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide?
The InChIKey is ATKDDWPMTIIPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O.HI/c1-2-20-17(21-13-18(24)8-4-9-18)22-15-7-10-23(12-15)16-6-3-5-14(19)11-16;/h3,5-6,11,15,24H,2,4,7-10,12-13H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide has a molecular weight of 478.81 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109463949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).