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

C21H26N4O4 — CID 111541512

IUPAC2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCOc1cccc(C/N=C(/NCc2ccc([N+](=O)[O-])cc2)NCC2CCCO2)c1
InChIInChI=1S/C21H26N4O4/c1-28-19-5-2-4-17(12-19)14-23-21(24-15-20-6-3-11-29-20)22-13-16-7-9-18(10-8-16)25(26)27/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3,(H2,22,23,24)
InChIKeyIBGXQDZHRWVYGV-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.02
Rot. Bonds8

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

2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111541512) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111541512
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCOc1cccc(C/N=C(/NCc2ccc([N+](=O)[O-])cc2)NCC2CCCO2)c1
InChIInChI=1S/C21H26N4O4/c1-28-19-5-2-4-17(12-19)14-23-21(24-15-20-6-3-11-29-20)22-13-16-7-9-18(10-8-16)25(26)27/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3,(H2,22,23,24)
InChIKeyIBGXQDZHRWVYGV-UHFFFAOYSA-N
XLogP3.02
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.02
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-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111540340
2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111540121
1-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111541219
1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 75364828
1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111541514
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111657033
1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111540062
1-(3-methylbutyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111494980
2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111769994
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136707
1-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)urea
CID 47133588
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine
CID 110020562

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine (CID 111541512) is 2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine is COc1cccc(C/N=C(/NCc2ccc([N+](=O)[O-])cc2)NCC2CCCO2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is IBGXQDZHRWVYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-28-19-5-2-4-17(12-19)14-23-21(24-15-20-6-3-11-29-20)22-13-16-7-9-18(10-8-16)25(26)27/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3,(H2,22,23,24).
What are the key properties of 2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 398.46 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111541512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).