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

C25H34N4O3 — CID 111183042

IUPAC1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C25H34N4O3/c1-5-26-25(28-15-21-8-12-23(31-4)13-9-21)27-14-20-6-10-22(11-7-20)24(30)29-16-18(2)32-19(3)17-29/h6-13,18-19H,5,14-17H2,1-4H3,(H2,26,27,28)
InChIKeyZMINBJQIVKUMHP-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.20
Rot. Bonds7

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

1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 111183042) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
PubChem CID111183042
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C25H34N4O3/c1-5-26-25(28-15-21-8-12-23(31-4)13-9-21)27-14-20-6-10-22(11-7-20)24(30)29-16-18(2)32-19(3)17-29/h6-13,18-19H,5,14-17H2,1-4H3,(H2,26,27,28)
InChIKeyZMINBJQIVKUMHP-UHFFFAOYSA-N
XLogP3.20
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111215886
1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111151227
1-cyclopropyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110988067
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234928
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111944125
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255728
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712468
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585374
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111395195
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529441
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 47985084

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine (CID 111183042) is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1.
What is the InChIKey of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is ZMINBJQIVKUMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-5-26-25(28-15-21-8-12-23(31-4)13-9-21)27-14-20-6-10-22(11-7-20)24(30)29-16-18(2)32-19(3)17-29/h6-13,18-19H,5,14-17H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine?
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 438.57 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111183042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).