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

C22H29N5O4 — CID 111768975

IUPAC2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\NCCN2CCOCC2)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H29N5O4/c1-30-21-8-4-19(5-9-21)17-25-22(23-10-11-26-12-14-31-15-13-26)24-16-18-2-6-20(7-3-18)27(28)29/h2-9H,10-17H2,1H3,(H2,23,24,25)
InChIKeyWVHWDBRCBRFSSY-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.17
Rot. Bonds9

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

2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111768975) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
PubChem CID111768975
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\NCCN2CCOCC2)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H29N5O4/c1-30-21-8-4-19(5-9-21)17-25-22(23-10-11-26-12-14-31-15-13-26)24-16-18-2-6-20(7-3-18)27(28)29/h2-9H,10-17H2,1H3,(H2,23,24,25)
InChIKeyWVHWDBRCBRFSSY-UHFFFAOYSA-N
XLogP2.17
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.17
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

1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111540615
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-(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-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 136924122
2-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136924101
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111768899
1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111216444
1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111492020
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111768873
1-[(2-methylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111359593

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine (CID 111768975) is 2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine is COc1ccc(C/N=C(\NCCN2CCOCC2)NCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is WVHWDBRCBRFSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-30-21-8-4-19(5-9-21)17-25-22(23-10-11-26-12-14-31-15-13-26)24-16-18-2-6-20(7-3-18)27(28)29/h2-9H,10-17H2,1H3,(H2,23,24,25).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine?
2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 427.51 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111768975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).