2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine

C24H34N4O3 — CID 110953926

IUPAC2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1
InChIInChI=1S/C24H34N4O3/c1-4-25-24(26-17-19-8-6-5-7-9-19)27-18-21(28-12-14-31-15-13-28)20-10-11-22(29-2)23(16-20)30-3/h5-11,16,21H,4,12-15,17-18H2,1-3H3,(H2,25,26,27)
InChIKeyJYSJYIIEYIIDLV-UHFFFAOYSA-N
MW426.56 g/mol
LogP2.83
Rot. Bonds9

About 2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine

2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine (PubChem CID 110953926) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
PubChem CID110953926
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1
InChIInChI=1S/C24H34N4O3/c1-4-25-24(26-17-19-8-6-5-7-9-19)27-18-21(28-12-14-31-15-13-28)20-10-11-22(29-2)23(16-20)30-3/h5-11,16,21H,4,12-15,17-18H2,1-3H3,(H2,25,26,27)
InChIKeyJYSJYIIEYIIDLV-UHFFFAOYSA-N
XLogP2.83
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.83
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-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111312998
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111778630
2-[2-(diethylamino)propyl]-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine;hydroiodide
CID 111312967
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111216037
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111309558
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111312923
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111876724
1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea
CID 47012803
1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216744
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-phenylpropanamide
CID 25487273
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111201360
1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393630

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine?
The IUPAC name of 2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine (CID 110953926) is 2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine.
What is the SMILES notation for 2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine?
The canonical SMILES for 2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine is CCN/C(=N\Cc1ccccc1)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.
What is the InChIKey of 2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine?
The InChIKey is JYSJYIIEYIIDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-4-25-24(26-17-19-8-6-5-7-9-19)27-18-21(28-12-14-31-15-13-28)20-10-11-22(29-2)23(16-20)30-3/h5-11,16,21H,4,12-15,17-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine?
2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine has a molecular weight of 426.56 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine is sourced from PubChem (CID 110953926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).