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

C22H39N5O3 — CID 111312854

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCCCN(C)C
InChIInChI=1S/C22H39N5O3/c1-6-23-22(24-10-7-11-26(2)3)25-17-19(27-12-14-30-15-13-27)18-8-9-20(28-4)21(16-18)29-5/h8-9,16,19H,6-7,10-15,17H2,1-5H3,(H2,23,24,25)
InChIKeyNHLHEJMYNXCKEW-UHFFFAOYSA-N
MW421.59 g/mol
LogP1.58
Rot. Bonds11

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

2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine (PubChem CID 111312854) has the molecular formula C22H39N5O3 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
PubChem CID111312854
Molecular FormulaC22H39N5O3
Molecular Weight421.59 g/mol
Exact Mass421.31
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCCCN(C)C
InChIInChI=1S/C22H39N5O3/c1-6-23-22(24-10-7-11-26(2)3)25-17-19(27-12-14-30-15-13-27)18-8-9-20(28-4)21(16-18)29-5/h8-9,16,19H,6-7,10-15,17H2,1-5H3,(H2,23,24,25)
InChIKeyNHLHEJMYNXCKEW-UHFFFAOYSA-N
XLogP1.58
TPSA70.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(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-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778624
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 111313102
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-ethyl-3-propan-2-ylguanidine
CID 111124419
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111313148
3-[[N'-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111312952
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111778630
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-[(2-hydroxycyclopentyl)methyl]guanidine
CID 111837905
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236654

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine (CID 111312854) is 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine is CCN/C(=N\CC(c1ccc(OC)c(OC)c1)N1CCOCC1)NCCCN(C)C.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
The InChIKey is NHLHEJMYNXCKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O3/c1-6-23-22(24-10-7-11-26(2)3)25-17-19(27-12-14-30-15-13-27)18-8-9-20(28-4)21(16-18)29-5/h8-9,16,19H,6-7,10-15,17H2,1-5H3,(H2,23,24,25).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine?
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine has a molecular weight of 421.59 g/mol, XLogP of 1.58, 11 rotatable bonds, 2 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-[3-(dimethylamino)propyl]-3-ethylguanidine is sourced from PubChem (CID 111312854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).