1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine

C21H37N5O2 — CID 111309834

IUPAC1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
SMILESC/N=C(\NCCN(C)C(C)C)NCC(c1ccc(OC)cc1)N1CCOCC1
InChIInChI=1S/C21H37N5O2/c1-17(2)25(4)11-10-23-21(22-3)24-16-20(26-12-14-28-15-13-26)18-6-8-19(27-5)9-7-18/h6-9,17,20H,10-16H2,1-5H3,(H2,22,23,24)
InChIKeyNUEWJJYXCBGARY-UHFFFAOYSA-N
MW391.56 g/mol
LogP1.57
Rot. Bonds9

About 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine

1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine (PubChem CID 111309834) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
PubChem CID111309834
Molecular FormulaC21H37N5O2
Molecular Weight391.56 g/mol
Exact Mass391.29
IUPAC Name1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
SMILESC/N=C(\NCCN(C)C(C)C)NCC(c1ccc(OC)cc1)N1CCOCC1
InChIInChI=1S/C21H37N5O2/c1-17(2)25(4)11-10-23-21(22-3)24-16-20(26-12-14-28-15-13-26)18-6-8-19(27-5)9-7-18/h6-9,17,20H,10-16H2,1-5H3,(H2,22,23,24)
InChIKeyNUEWJJYXCBGARY-UHFFFAOYSA-N
XLogP1.57
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[cyclopentyl(methyl)amino]ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111837786
1-hexyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111160823
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778612
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111309497
1-[(4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111181672
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pent-3-enylguanidine;hydroiodide
CID 111587956
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111309697
1-[2-(azepan-1-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309453
methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111310051
3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111309411
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111310028
1-[2-(2-methoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111310040

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The IUPAC name of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine (CID 111309834) is 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine is C/N=C(\NCCN(C)C(C)C)NCC(c1ccc(OC)cc1)N1CCOCC1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
The InChIKey is NUEWJJYXCBGARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2/c1-17(2)25(4)11-10-23-21(22-3)24-16-20(26-12-14-28-15-13-26)18-6-8-19(27-5)9-7-18/h6-9,17,20H,10-16H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine?
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine has a molecular weight of 391.56 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine is sourced from PubChem (CID 111309834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).