2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine

C20H32ClN5O — CID 111094808

IUPAC2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCc1ccc(Cl)cc1N1CCC(C/N=C(\N)NCCCN2CCOCC2)C1
InChIInChI=1S/C20H32ClN5O/c1-16-3-4-18(21)13-19(16)26-8-5-17(15-26)14-24-20(22)23-6-2-7-25-9-11-27-12-10-25/h3-4,13,17H,2,5-12,14-15H2,1H3,(H3,22,23,24)
InChIKeyMGXHRMGDHMBYON-UHFFFAOYSA-N
MW393.96 g/mol
LogP2.10
Rot. Bonds7

About 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine

2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111094808) has the molecular formula C20H32ClN5O and a molecular weight of 393.96 g/mol. Its IUPAC name is 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111094808
Molecular FormulaC20H32ClN5O
Molecular Weight393.96 g/mol
Exact Mass393.23
IUPAC Name2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCc1ccc(Cl)cc1N1CCC(C/N=C(\N)NCCCN2CCOCC2)C1
InChIInChI=1S/C20H32ClN5O/c1-16-3-4-18(21)13-19(16)26-8-5-17(15-26)14-24-20(22)23-6-2-7-25-9-11-27-12-10-25/h3-4,13,17H,2,5-12,14-15H2,1H3,(H3,22,23,24)
InChIKeyMGXHRMGDHMBYON-UHFFFAOYSA-N
XLogP2.10
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-[(1-methylpyrrolidin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111065342
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-cyclohexylguanidine
CID 111094788
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600049
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(2-methoxyphenyl)guanidine
CID 111094778
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094832
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111264281
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381982
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147212
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111264280
2-[3-(2,4-dichlorophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111600639
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111094823
2-[(3-fluoro-4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111037730

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine (CID 111094808) is 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine is Cc1ccc(Cl)cc1N1CCC(C/N=C(\N)NCCCN2CCOCC2)C1.
What is the InChIKey of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is MGXHRMGDHMBYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O/c1-16-3-4-18(21)13-19(16)26-8-5-17(15-26)14-24-20(22)23-6-2-7-25-9-11-27-12-10-25/h3-4,13,17H,2,5-12,14-15H2,1H3,(H3,22,23,24).
What are the key properties of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine?
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 393.96 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111094808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).