1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

C22H32N4O2S — CID 111283547

IUPAC1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(C)c1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C22H32N4O2S/c1-4-23-22(24-15-18-7-8-20(27-3)17(2)14-18)25-16-19(21-6-5-13-29-21)26-9-11-28-12-10-26/h5-8,13-14,19H,4,9-12,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyGKBMSIXCTQSEHM-UHFFFAOYSA-N
MW416.59 g/mol
LogP3.19
Rot. Bonds8

About 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111283547) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111283547
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(C)c1)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C22H32N4O2S/c1-4-23-22(24-15-18-7-8-20(27-3)17(2)14-18)25-16-19(21-6-5-13-29-21)26-9-11-28-12-10-26/h5-8,13-14,19H,4,9-12,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyGKBMSIXCTQSEHM-UHFFFAOYSA-N
XLogP3.19
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.19
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-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257440
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283648
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283963
1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111284520
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283670
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012440
1-ethyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283494
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283711
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111795292
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284742
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012185
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111606959

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (CID 111283547) is 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is CCN/C(=N\Cc1ccc(OC)c(C)c1)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is GKBMSIXCTQSEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-4-23-22(24-15-18-7-8-20(27-3)17(2)14-18)25-16-19(21-6-5-13-29-21)26-9-11-28-12-10-26/h5-8,13-14,19H,4,9-12,15-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 416.59 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111283547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).