1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide

C23H37ClIN5O — CID 111919200

IUPAC1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(c1ccccc1Cl)N1CCOCC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C23H36ClN5O.HI/c1-25-23(27-18-10-11-29(17-18)19-6-2-3-7-19)26-16-22(28-12-14-30-15-13-28)20-8-4-5-9-21(20)24;/h4-5,8-9,18-19,22H,2-3,6-7,10-17H2,1H3,(H2,25,26,27);1H
InChIKeyONCPXXJMQVFFFB-UHFFFAOYSA-N
MW561.94 g/mol
LogP3.51
Rot. Bonds6

About 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide

1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide (PubChem CID 111919200) has the molecular formula C23H37ClIN5O and a molecular weight of 561.94 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
PubChem CID111919200
Molecular FormulaC23H37ClIN5O
Molecular Weight561.94 g/mol
Exact Mass561.17
IUPAC Name1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(c1ccccc1Cl)N1CCOCC1)NC1CCN(C2CCCC2)C1.I
InChIInChI=1S/C23H36ClN5O.HI/c1-25-23(27-18-10-11-29(17-18)19-6-2-3-7-19)26-16-22(28-12-14-30-15-13-28)20-8-4-5-9-21(20)24;/h4-5,8-9,18-19,22H,2-3,6-7,10-17H2,1H3,(H2,25,26,27);1H
InChIKeyONCPXXJMQVFFFB-UHFFFAOYSA-N
XLogP3.51
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.94
LogP ≤ 53.51
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-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140835
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961881
1-cyclopentyl-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 110990423
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111054780
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416341
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119152610
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909967
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232454
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350367
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898307
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472255
1-cyclopentyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110991592

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide (CID 111919200) is 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCC(c1ccccc1Cl)N1CCOCC1)NC1CCN(C2CCCC2)C1.I.
What is the InChIKey of 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
The InChIKey is ONCPXXJMQVFFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClN5O.HI/c1-25-23(27-18-10-11-29(17-18)19-6-2-3-7-19)26-16-22(28-12-14-30-15-13-28)20-8-4-5-9-21(20)24;/h4-5,8-9,18-19,22H,2-3,6-7,10-17H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide?
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide has a molecular weight of 561.94 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111919200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).