1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine

C25H34N4O2 — CID 111199272

IUPAC1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
SMILESC/N=C(\NCCCc1ccccc1)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C25H34N4O2/c1-19-17-29(18-20(2)31-19)24(30)23-13-11-22(12-14-23)16-28-25(26-3)27-15-7-10-21-8-5-4-6-9-21/h4-6,8-9,11-14,19-20H,7,10,15-18H2,1-3H3,(H2,26,27,28)
InChIKeyLVZAUNANTPULMM-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.23
Rot. Bonds7

About 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine

1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine (PubChem CID 111199272) has the molecular formula C25H34N4O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
PubChem CID111199272
Molecular FormulaC25H34N4O2
Molecular Weight422.57 g/mol
Exact Mass422.27
IUPAC Name1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
SMILESC/N=C(\NCCCc1ccccc1)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C25H34N4O2/c1-19-17-29(18-20(2)31-19)24(30)23-13-11-22(12-14-23)16-28-25(26-3)27-15-7-10-21-8-5-4-6-9-21/h4-6,8-9,11-14,19-20H,7,10,15-18H2,1-3H3,(H2,26,27,28)
InChIKeyLVZAUNANTPULMM-UHFFFAOYSA-N
XLogP3.23
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943121
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229696
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111636025
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948309
1-[(2-chlorophenyl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111174037
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247798
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940165
N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383828
4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111198841
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962382
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111716972
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853038

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine?
The IUPAC name of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine (CID 111199272) is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine?
The canonical SMILES for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine is C/N=C(\NCCCc1ccccc1)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1.
What is the InChIKey of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine?
The InChIKey is LVZAUNANTPULMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2/c1-19-17-29(18-20(2)31-19)24(30)23-13-11-22(12-14-23)16-28-25(26-3)27-15-7-10-21-8-5-4-6-9-21/h4-6,8-9,11-14,19-20H,7,10,15-18H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine?
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine has a molecular weight of 422.57 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111199272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).