2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine

C21H35N5O — CID 111085971

IUPAC2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCc1ccc(C(C/N=C(\N)NCCCN2CCOCC2)N2CCCC2)cc1
InChIInChI=1S/C21H35N5O/c1-18-5-7-19(8-6-18)20(26-11-2-3-12-26)17-24-21(22)23-9-4-10-25-13-15-27-16-14-25/h5-8,20H,2-4,9-17H2,1H3,(H3,22,23,24)
InChIKeyZYIBGFKRDNDTPH-UHFFFAOYSA-N
MW373.55 g/mol
LogP1.76
Rot. Bonds8

About 2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine

2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111085971) has the molecular formula C21H35N5O and a molecular weight of 373.55 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111085971
Molecular FormulaC21H35N5O
Molecular Weight373.55 g/mol
Exact Mass373.28
IUPAC Name2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCc1ccc(C(C/N=C(\N)NCCCN2CCOCC2)N2CCCC2)cc1
InChIInChI=1S/C21H35N5O/c1-18-5-7-19(8-6-18)20(26-11-2-3-12-26)17-24-21(22)23-9-4-10-25-13-15-27-16-14-25/h5-8,20H,2-4,9-17H2,1H3,(H3,22,23,24)
InChIKeyZYIBGFKRDNDTPH-UHFFFAOYSA-N
XLogP1.76
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 51.76
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-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111028270
1-(3-morpholin-4-ylpropyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111029856
2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111027452
2-[2-(3-methylphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111660241
2-(3-ethyl-2-pyrrolidin-1-ylpentyl)-1-(3-morpholin-4-ylpropyl)guanidine
CID 111042205
2-(4-methyl-2-pyrrolidin-1-ylpentyl)-1-(3-morpholin-4-ylpropyl)guanidine
CID 111042263
1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972454
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111060911
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111291862
1-[2-(4-methylphenyl)sulfanylethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111033334
2-(3-hydroxy-2-phenylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine
CID 111799936
1-hexyl-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054817

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine (CID 111085971) is 2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine is Cc1ccc(C(C/N=C(\N)NCCCN2CCOCC2)N2CCCC2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is ZYIBGFKRDNDTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O/c1-18-5-7-19(8-6-18)20(26-11-2-3-12-26)17-24-21(22)23-9-4-10-25-13-15-27-16-14-25/h5-8,20H,2-4,9-17H2,1H3,(H3,22,23,24).
What are the key properties of 2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine?
2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 373.55 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111085971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).