1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine

C23H31N5O4 — CID 111540615

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCOc1ccc(CCN/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCN2CCOCC2)cc1
InChIInChI=1S/C23H31N5O4/c1-31-22-8-4-19(5-9-22)10-11-24-23(25-12-13-27-14-16-32-17-15-27)26-18-20-2-6-21(7-3-20)28(29)30/h2-9H,10-18H2,1H3,(H2,24,25,26)
InChIKeyRYSMABPNJRBBDX-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.21
Rot. Bonds10

About 1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine

1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111540615) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID111540615
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCOc1ccc(CCN/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCN2CCOCC2)cc1
InChIInChI=1S/C23H31N5O4/c1-31-22-8-4-19(5-9-22)10-11-24-23(25-12-13-27-14-16-32-17-15-27)26-18-20-2-6-21(7-3-20)28(29)30/h2-9H,10-18H2,1H3,(H2,24,25,26)
InChIKeyRYSMABPNJRBBDX-UHFFFAOYSA-N
XLogP2.21
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 111768975
1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111187725
1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111494457
2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136921075
1-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111769704
1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111492020
1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111216444
1-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111005779
2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 136924122
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111169237
1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111255370
2-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136924101

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine (CID 111540615) is 1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine is COc1ccc(CCN/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCN2CCOCC2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is RYSMABPNJRBBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-31-22-8-4-19(5-9-22)10-11-24-23(25-12-13-27-14-16-32-17-15-27)26-18-20-2-6-21(7-3-20)28(29)30/h2-9H,10-18H2,1H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine?
1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 441.53 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111540615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).