1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine

C24H36N4O3 — CID 111390471

IUPAC1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NCCCN(CC)c1ccccc1
InChIInChI=1S/C24H36N4O3/c1-4-25-24(26-14-9-15-28(5-2)21-10-7-6-8-11-21)27-19-20-12-13-22(31-17-16-29)23(18-20)30-3/h6-8,10-13,18,29H,4-5,9,14-17,19H2,1-3H3,(H2,25,26,27)
InChIKeyVRKMVDXPFDQADE-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.04
Rot. Bonds13

About 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine

1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine (PubChem CID 111390471) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
PubChem CID111390471
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NCCCN(CC)c1ccccc1
InChIInChI=1S/C24H36N4O3/c1-4-25-24(26-14-9-15-28(5-2)21-10-7-6-8-11-21)27-19-20-12-13-22(31-17-16-29)23(18-20)30-3/h6-8,10-13,18,29H,4-5,9,14-17,19H2,1-3H3,(H2,25,26,27)
InChIKeyVRKMVDXPFDQADE-UHFFFAOYSA-N
XLogP3.04
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine
CID 111228307
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005626
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243541
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949461
3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111390376
2-[(3,4-dimethoxyphenyl)methyl]-1-[7-(dimethylamino)heptyl]-3-ethylguanidine
CID 111202848
2-[3-[[[ethylamino-[3-(N-ethylanilino)propylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111768012
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111231089
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692819
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 110999352
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine (CID 111390471) is 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCCO)c(OC)c1)NCCCN(CC)c1ccccc1.
What is the InChIKey of 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine?
The InChIKey is VRKMVDXPFDQADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-4-25-24(26-14-9-15-28(5-2)21-10-7-6-8-11-21)27-19-20-12-13-22(31-17-16-29)23(18-20)30-3/h6-8,10-13,18,29H,4-5,9,14-17,19H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine?
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine has a molecular weight of 428.58 g/mol, XLogP of 3.04, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine is sourced from PubChem (CID 111390471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).