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

C19H30N4O2 — CID 111083701

IUPAC1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C19H30N4O2/c1-4-5-10-21-19(20)22-11-16-6-8-17(9-7-16)18(24)23-12-14(2)25-15(3)13-23/h6-9,14-15H,4-5,10-13H2,1-3H3,(H3,20,21,22)
InChIKeyIRHGGRNHULERFA-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.14
Rot. Bonds6

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

1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]guanidine (PubChem CID 111083701) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]guanidine
PubChem CID111083701
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C19H30N4O2/c1-4-5-10-21-19(20)22-11-16-6-8-17(9-7-16)18(24)23-12-14(2)25-15(3)13-23/h6-9,14-15H,4-5,10-13H2,1-3H3,(H3,20,21,22)
InChIKeyIRHGGRNHULERFA-UHFFFAOYSA-N
XLogP2.14
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.14
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-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111151227
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111083730
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1,1-diethylguanidine
CID 111083721
4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111944125
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111083743
4-[[[amino(butylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111040921
2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111036725
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-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255728
4-[[[amino(butylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048357
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111083753

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]guanidine (CID 111083701) is 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]guanidine is CCCCN/C(N)=N/Cc1ccc(C(=O)N2CC(C)OC(C)C2)cc1.
What is the InChIKey of 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]guanidine?
The InChIKey is IRHGGRNHULERFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-4-5-10-21-19(20)22-11-16-6-8-17(9-7-16)18(24)23-12-14(2)25-15(3)13-23/h6-9,14-15H,4-5,10-13H2,1-3H3,(H3,20,21,22).
What are the key properties of 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]guanidine?
1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]guanidine has a molecular weight of 346.48 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111083701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).