1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine

C23H32N4O5 — CID 111541968

IUPAC1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCOc1ccc(C(C)N/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCOC)cc1OCC
InChIInChI=1S/C23H32N4O5/c1-5-31-21-12-9-19(15-22(21)32-6-2)17(3)26-23(24-13-14-30-4)25-16-18-7-10-20(11-8-18)27(28)29/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H2,24,25,26)
InChIKeyANJDQDUJSRYRRA-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.84
Rot. Bonds12

About 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine

1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111541968) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID111541968
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCOc1ccc(C(C)N/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCOC)cc1OCC
InChIInChI=1S/C23H32N4O5/c1-5-31-21-12-9-19(15-22(21)32-6-2)17(3)26-23(24-13-14-30-4)25-16-18-7-10-20(11-8-18)27(28)29/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H2,24,25,26)
InChIKeyANJDQDUJSRYRRA-UHFFFAOYSA-N
XLogP3.84
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111298235
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111382526
1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 110021238
4-[[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111297829
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 110021246
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111378333
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111297881
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111378398
1-(2-methoxyethyl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111751163
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111537610

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine (CID 111541968) is 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine is CCOc1ccc(C(C)N/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCOC)cc1OCC.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is ANJDQDUJSRYRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-5-31-21-12-9-19(15-22(21)32-6-2)17(3)26-23(24-13-14-30-4)25-16-18-7-10-20(11-8-18)27(28)29/h7-12,15,17H,5-6,13-14,16H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine?
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 444.53 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111541968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).