1-ethyl-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine

C20H26N4O4 — CID 111244073

IUPAC1-ethyl-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N4O4/c1-3-21-20(22-12-16-6-4-15(2)5-7-16)23-13-18(25)14-28-19-10-8-17(9-11-19)24(26)27/h4-11,18,25H,3,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyWLDOCPZPBREFLM-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.40
Rot. Bonds9

About 1-ethyl-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine

1-ethyl-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine (PubChem CID 111244073) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine
PubChem CID111244073
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name1-ethyl-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC(O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N4O4/c1-3-21-20(22-12-16-6-4-15(2)5-7-16)23-13-18(25)14-28-19-10-8-17(9-11-19)24(26)27/h4-11,18,25H,3,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyWLDOCPZPBREFLM-UHFFFAOYSA-N
XLogP2.40
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245328
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide
CID 111265244
1-[1-(4-methylphenyl)propylamino]-3-(4-nitrophenoxy)propan-2-ol
CID 138960109
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 110966020
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111124949
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111938317
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110966019
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111292087
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111998511
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111161119
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111673857
1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111986877

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine (CID 111244073) is 1-ethyl-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)cc1)NCC(O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine?
The InChIKey is WLDOCPZPBREFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-3-21-20(22-12-16-6-4-15(2)5-7-16)23-13-18(25)14-28-19-10-8-17(9-11-19)24(26)27/h4-11,18,25H,3,12-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine?
1-ethyl-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine has a molecular weight of 386.45 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111244073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).