1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine

C22H26N4O2 — CID 111997539

IUPAC1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccnc2ccccc12)NCC(O)c1ccc(OC)cc1
InChIInChI=1S/C22H26N4O2/c1-3-23-22(26-15-21(27)16-8-10-18(28-2)11-9-16)25-14-17-12-13-24-20-7-5-4-6-19(17)20/h4-13,21,27H,3,14-15H2,1-2H3,(H2,23,25,26)
InChIKeyGNZWWKVRJZXQRW-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.03
Rot. Bonds7

About 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine

1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine (PubChem CID 111997539) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine
PubChem CID111997539
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccnc2ccccc12)NCC(O)c1ccc(OC)cc1
InChIInChI=1S/C22H26N4O2/c1-3-23-22(26-15-21(27)16-8-10-18(28-2)11-9-16)25-14-17-12-13-24-20-7-5-4-6-19(17)20/h4-13,21,27H,3,14-15H2,1-2H3,(H2,23,25,26)
InChIKeyGNZWWKVRJZXQRW-UHFFFAOYSA-N
XLogP3.03
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109494468
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111997420
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109410966
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183298
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-[(2,3-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 109494937
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109494840
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420924
1-ethyl-3-pentyl-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968322
1-ethyl-3-[(2-methylphenyl)methyl]-2-(quinolin-4-ylmethyl)guanidine
CID 111968939
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217826
2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
1-ethyl-3-(2-pyridin-2-ylethyl)-2-(quinolin-4-ylmethyl)guanidine
CID 111968487

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine (CID 111997539) is 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine is CCN/C(=N\Cc1ccnc2ccccc12)NCC(O)c1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine?
The InChIKey is GNZWWKVRJZXQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-3-23-22(26-15-21(27)16-8-10-18(28-2)11-9-16)25-14-17-12-13-24-20-7-5-4-6-19(17)20/h4-13,21,27H,3,14-15H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine?
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine has a molecular weight of 378.48 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(quinolin-4-ylmethyl)guanidine is sourced from PubChem (CID 111997539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).