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

C22H29N5O3 — CID 136921075

IUPAC2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
SMILESCc1ccc(C/N=C(\NCCN2CCOCC2)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H29N5O3/c1-18-2-4-19(5-3-18)16-24-22(23-10-11-26-12-14-30-15-13-26)25-17-20-6-8-21(9-7-20)27(28)29/h2-9H,10-17H2,1H3,(H2,23,24,25)
InChIKeyMXJIUBOZTWDRTB-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.47
Rot. Bonds8

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

2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine (PubChem CID 136921075) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
PubChem CID136921075
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
SMILESCc1ccc(C/N=C(\NCCN2CCOCC2)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H29N5O3/c1-18-2-4-19(5-3-18)16-24-22(23-10-11-26-12-14-30-15-13-26)25-17-20-6-8-21(9-7-20)27(28)29/h2-9H,10-17H2,1H3,(H2,23,24,25)
InChIKeyMXJIUBOZTWDRTB-UHFFFAOYSA-N
XLogP2.47
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
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

2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 136924122
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
2-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136924101
1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111494457
1-butan-2-yl-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111492020
1-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111769704
1-[2-(4-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111540615
1-[(2-methylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111359593
1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111216444
1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111375683
1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111255370

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine (CID 136921075) is 2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine is Cc1ccc(C/N=C(\NCCN2CCOCC2)NCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is MXJIUBOZTWDRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-18-2-4-19(5-3-18)16-24-22(23-10-11-26-12-14-30-15-13-26)25-17-20-6-8-21(9-7-20)27(28)29/h2-9H,10-17H2,1H3,(H2,23,24,25).
What are the key properties of 2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine?
2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 411.51 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 136921075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).