1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine

C24H40N4O3 — CID 111716972

IUPAC1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)C(C)C
InChIInChI=1S/C24H40N4O3/c1-7-30-22(17(2)3)12-13-26-24(25-6)27-14-20-8-10-21(11-9-20)23(29)28-15-18(4)31-19(5)16-28/h8-11,17-19,22H,7,12-16H2,1-6H3,(H2,25,26,27)
InChIKeyNOYYMMJZWZQKSS-UHFFFAOYSA-N
MW432.61 g/mol
LogP3.05
Rot. Bonds9

About 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine

1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine (PubChem CID 111716972) has the molecular formula C24H40N4O3 and a molecular weight of 432.61 g/mol. Its IUPAC name is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
PubChem CID111716972
Molecular FormulaC24H40N4O3
Molecular Weight432.61 g/mol
Exact Mass432.31
IUPAC Name1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
SMILESCCOC(CCN/C(=N\C)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)C(C)C
InChIInChI=1S/C24H40N4O3/c1-7-30-22(17(2)3)12-13-26-24(25-6)27-14-20-8-10-21(11-9-20)23(29)28-15-18(4)31-19(5)16-28/h8-11,17-19,22H,7,12-16H2,1-6H3,(H2,25,26,27)
InChIKeyNOYYMMJZWZQKSS-UHFFFAOYSA-N
XLogP3.05
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.05
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

1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943121
methyl 4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111718291
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247798
4-[[[N-(3-ethoxy-4-methylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111718590
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-(3-phenylpropyl)guanidine
CID 111199272
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957318
1-[(4-chlorophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717527
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111718708
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940165
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718716

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The IUPAC name of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine (CID 111716972) is 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine.
What is the SMILES notation for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The canonical SMILES for 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine is CCOC(CCN/C(=N\C)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1)C(C)C.
What is the InChIKey of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The InChIKey is NOYYMMJZWZQKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O3/c1-7-30-22(17(2)3)12-13-26-24(25-6)27-14-20-8-10-21(11-9-20)23(29)28-15-18(4)31-19(5)16-28/h8-11,17-19,22H,7,12-16H2,1-6H3,(H2,25,26,27).
What are the key properties of 1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine has a molecular weight of 432.61 g/mol, XLogP of 3.05, 9 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-(3-ethoxy-4-methylpentyl)-2-methylguanidine is sourced from PubChem (CID 111716972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).