2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine

C19H29ClN4 — CID 111094788

IUPAC2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine
SMILESCc1ccc(Cl)cc1N1CCC(C/N=C(\N)NC2CCCCC2)C1
InChIInChI=1S/C19H29ClN4/c1-14-7-8-16(20)11-18(14)24-10-9-15(13-24)12-22-19(21)23-17-5-3-2-4-6-17/h7-8,11,15,17H,2-6,9-10,12-13H2,1H3,(H3,21,22,23)
InChIKeyPQTJUEBGNKAJSP-UHFFFAOYSA-N
MW348.92 g/mol
LogP3.71
Rot. Bonds4

About 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine

2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine (PubChem CID 111094788) has the molecular formula C19H29ClN4 and a molecular weight of 348.92 g/mol. Its IUPAC name is 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine.

Molecular Properties

Compound Name2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine
PubChem CID111094788
Molecular FormulaC19H29ClN4
Molecular Weight348.92 g/mol
Exact Mass348.21
IUPAC Name2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine
SMILESCc1ccc(Cl)cc1N1CCC(C/N=C(\N)NC2CCCCC2)C1
InChIInChI=1S/C19H29ClN4/c1-14-7-8-16(20)11-18(14)24-10-9-15(13-24)12-22-19(21)23-17-5-3-2-4-6-17/h7-8,11,15,17H,2-6,9-10,12-13H2,1H3,(H3,21,22,23)
InChIKeyPQTJUEBGNKAJSP-UHFFFAOYSA-N
XLogP3.71
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 53.71
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine?
The IUPAC name of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine (CID 111094788) is 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine.
What is the SMILES notation for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine?
The canonical SMILES for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine is Cc1ccc(Cl)cc1N1CCC(C/N=C(\N)NC2CCCCC2)C1.
What is the InChIKey of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine?
The InChIKey is PQTJUEBGNKAJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4/c1-14-7-8-16(20)11-18(14)24-10-9-15(13-24)12-22-19(21)23-17-5-3-2-4-6-17/h7-8,11,15,17H,2-6,9-10,12-13H2,1H3,(H3,21,22,23).
What are the key properties of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine?
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine has a molecular weight of 348.92 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine is sourced from PubChem (CID 111094788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).