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

C22H28N4O4 — CID 111978938

IUPAC1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\NCc2ccc([N+](=O)[O-])cc2)NC2CCC(O)CC2)cc1
InChIInChI=1S/C22H28N4O4/c1-30-21-12-4-17(5-13-21)15-24-22(25-18-6-10-20(27)11-7-18)23-14-16-2-8-19(9-3-16)26(28)29/h2-5,8-9,12-13,18,20,27H,6-7,10-11,14-15H2,1H3,(H2,23,24,25)
InChIKeyBWIXTUDIGDUWHG-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.14
Rot. Bonds7

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

1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111978938) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
PubChem CID111978938
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\NCc2ccc([N+](=O)[O-])cc2)NC2CCC(O)CC2)cc1
InChIInChI=1S/C22H28N4O4/c1-30-21-12-4-17(5-13-21)15-24-22(25-18-6-10-20(27)11-7-18)23-14-16-2-8-19(9-3-16)26(28)29/h2-5,8-9,12-13,18,20,27H,6-7,10-11,14-15H2,1H3,(H2,23,24,25)
InChIKeyBWIXTUDIGDUWHG-UHFFFAOYSA-N
XLogP3.14
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.14
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-(4-hydroxycyclohexyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979370
1-(4-hydroxycyclohexyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979038
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111768899
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111540340
1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111190367
1-cyclopropyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 136920579
1-(4-hydroxycyclohexyl)-3-(3-methylsulfanylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979372
1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111540714
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111182569
1-cyclopentyl-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 136920582
1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110988618
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 109387902

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine (CID 111978938) is 1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine is COc1ccc(C/N=C(\NCc2ccc([N+](=O)[O-])cc2)NC2CCC(O)CC2)cc1.
What is the InChIKey of 1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is BWIXTUDIGDUWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-30-21-12-4-17(5-13-21)15-24-22(25-18-6-10-20(27)11-7-18)23-14-16-2-8-19(9-3-16)26(28)29/h2-5,8-9,12-13,18,20,27H,6-7,10-11,14-15H2,1H3,(H2,23,24,25).
What are the key properties of 1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine?
1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 412.49 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111978938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).