1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine

C21H29N3O3 — CID 111386334

IUPAC1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NC(C)c1cc(C)ccc1OC
InChIInChI=1S/C21H29N3O3/c1-6-22-21(23-13-16-8-10-20(27-5)18(25)12-16)24-15(3)17-11-14(2)7-9-19(17)26-4/h7-12,15,25H,6,13H2,1-5H3,(H2,22,23,24)
InChIKeyBFDPGHZKUGSFNC-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.53
Rot. Bonds7

About 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine

1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine (PubChem CID 111386334) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
PubChem CID111386334
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NC(C)c1cc(C)ccc1OC
InChIInChI=1S/C21H29N3O3/c1-6-22-21(23-13-16-8-10-20(27-5)18(25)12-16)24-15(3)17-11-14(2)7-9-19(17)26-4/h7-12,15,25H,6,13H2,1-5H3,(H2,22,23,24)
InChIKeyBFDPGHZKUGSFNC-UHFFFAOYSA-N
XLogP3.53
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.53
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-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110943269
1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 75371872
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111388546
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386362
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386403
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111378398
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111386329
1-ethyl-3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]thiourea
CID 9096213
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111780475
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine
CID 111124101
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111232439
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000326

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine (CID 111386334) is 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(O)c1)NC(C)c1cc(C)ccc1OC.
What is the InChIKey of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine?
The InChIKey is BFDPGHZKUGSFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-6-22-21(23-13-16-8-10-20(27-5)18(25)12-16)24-15(3)17-11-14(2)7-9-19(17)26-4/h7-12,15,25H,6,13H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine?
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine has a molecular weight of 371.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 111386334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).