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

C15H16N4O3 — CID 111045160

IUPAC1-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N4O3/c1-22-13-8-6-12(7-9-13)18-15(16)17-10-11-4-2-3-5-14(11)19(20)21/h2-9H,10H2,1H3,(H3,16,17,18)
InChIKeyMFDZHLSXEKWPQF-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.53
Rot. Bonds5

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

1-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111045160) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine
PubChem CID111045160
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name1-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N4O3/c1-22-13-8-6-12(7-9-13)18-15(16)17-10-11-4-2-3-5-14(11)19(20)21/h2-9H,10H2,1H3,(H3,16,17,18)
InChIKeyMFDZHLSXEKWPQF-UHFFFAOYSA-N
XLogP2.53
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031398
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037926
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
N-(4-methoxyphenyl)-2-(8-nitronaphthalen-1-yl)acetamide
CID 10042619
1-ethyl-3-(4-methoxyphenyl)-1-[(2-nitrophenyl)methyl]urea
CID 47028230
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
CID 111033955
1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111090233
1-(4-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine
CID 111063266
2-[(2-ethoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine
CID 111050696
2-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111031471

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine (CID 111045160) is 1-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine is COc1ccc(N/C(N)=N/Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is MFDZHLSXEKWPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-22-13-8-6-12(7-9-13)18-15(16)17-10-11-4-2-3-5-14(11)19(20)21/h2-9H,10H2,1H3,(H3,16,17,18).
What are the key properties of 1-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine?
1-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 300.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111045160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).