1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

C23H39N5O — CID 111326194

IUPAC1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESC/N=C(/NCCCN1CC(C)OC(C)C1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C23H39N5O/c1-19-17-27(18-20(2)29-19)13-9-12-25-23(24-3)26-16-22(28-14-7-8-15-28)21-10-5-4-6-11-21/h4-6,10-11,19-20,22H,7-9,12-18H2,1-3H3,(H2,24,25,26)
InChIKeyXTCVFKKAOFKRNT-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.49
Rot. Bonds8

About 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111326194) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111326194
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESC/N=C(/NCCCN1CC(C)OC(C)C1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C23H39N5O/c1-19-17-27(18-20(2)29-19)13-9-12-25-23(24-3)26-16-22(28-14-7-8-15-28)21-10-5-4-6-11-21/h4-6,10-11,19-20,22H,7-9,12-18H2,1-3H3,(H2,24,25,26)
InChIKeyXTCVFKKAOFKRNT-UHFFFAOYSA-N
XLogP2.49
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.49
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

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950065
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373377
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029813
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326028
N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111326118
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326065
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111416049
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326596
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682386
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326920
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258542
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 110981972

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (CID 111326194) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is C/N=C(/NCCCN1CC(C)OC(C)C1)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is XTCVFKKAOFKRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-19-17-27(18-20(2)29-19)13-9-12-25-23(24-3)26-16-22(28-14-7-8-15-28)21-10-5-4-6-11-21/h4-6,10-11,19-20,22H,7-9,12-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 401.60 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111326194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).