2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine

C23H38N4O4 — CID 111837905

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCC1CCCC1O
InChIInChI=1S/C23H38N4O4/c1-4-24-23(25-15-18-6-5-7-20(18)28)26-16-19(27-10-12-31-13-11-27)17-8-9-21(29-2)22(14-17)30-3/h8-9,14,18-20,28H,4-7,10-13,15-16H2,1-3H3,(H2,24,25,26)
InChIKeyUTLCYERYBFJECH-UHFFFAOYSA-N
MW434.58 g/mol
LogP1.79
Rot. Bonds9

About 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine

2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine (PubChem CID 111837905) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine
PubChem CID111837905
Molecular FormulaC23H38N4O4
Molecular Weight434.58 g/mol
Exact Mass434.29
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCC1CCCC1O
InChIInChI=1S/C23H38N4O4/c1-4-24-23(25-15-18-6-5-7-20(18)28)26-16-19(27-10-12-31-13-11-27)17-8-9-21(29-2)22(14-17)30-3/h8-9,14,18-20,28H,4-7,10-13,15-16H2,1-3H3,(H2,24,25,26)
InChIKeyUTLCYERYBFJECH-UHFFFAOYSA-N
XLogP1.79
TPSA87.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111124419
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190377
1-(3-cyclopropylpropyl)-2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 111795530
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941467
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188188
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111313055
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111312854
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778624
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236654
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-propylcyclopropyl)guanidine;hydroiodide
CID 111713651
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 111313102
3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111312952

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine (CID 111837905) is 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine is CCN/C(=N\CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCC1CCCC1O.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine?
The InChIKey is UTLCYERYBFJECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4/c1-4-24-23(25-15-18-6-5-7-20(18)28)26-16-19(27-10-12-31-13-11-27)17-8-9-21(29-2)22(14-17)30-3/h8-9,14,18-20,28H,4-7,10-13,15-16H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine?
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine has a molecular weight of 434.58 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine is sourced from PubChem (CID 111837905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).