2-(2,2-dimethylchromen-6-yl)-1-(3,5-dimethylphenyl)-1-(4-nitrophenyl)guanidine

C26H26N4O3 — CID 11590337

IUPAC2-(2,2-dimethylchromen-6-yl)-1-(3,5-dimethylphenyl)-1-(4-nitrophenyl)guanidine
SMILESCc1cc(C)cc(N(/C(N)=N/c2ccc3c(c2)C=CC(C)(C)O3)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C26H26N4O3/c1-17-13-18(2)15-23(14-17)29(21-6-8-22(9-7-21)30(31)32)25(27)28-20-5-10-24-19(16-20)11-12-26(3,4)33-24/h5-16H,1-4H3,(H2,27,28)
InChIKeyUYPPXBILDGSMHE-UHFFFAOYSA-N
MW442.52 g/mol
LogP6.18
Rot. Bonds4

About 2-(2,2-dimethylchromen-6-yl)-1-(3,5-dimethylphenyl)-1-(4-nitrophenyl)guanidine

2-(2,2-dimethylchromen-6-yl)-1-(3,5-dimethylphenyl)-1-(4-nitrophenyl)guanidine (PubChem CID 11590337) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(2,2-dimethylchromen-6-yl)-1-(3,5-dimethylphenyl)-1-(4-nitrophenyl)guanidine.

Molecular Properties

Compound Name2-(2,2-dimethylchromen-6-yl)-1-(3,5-dimethylphenyl)-1-(4-nitrophenyl)guanidine
PubChem CID11590337
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name2-(2,2-dimethylchromen-6-yl)-1-(3,5-dimethylphenyl)-1-(4-nitrophenyl)guanidine
SMILESCc1cc(C)cc(N(/C(N)=N/c2ccc3c(c2)C=CC(C)(C)O3)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C26H26N4O3/c1-17-13-18(2)15-23(14-17)29(21-6-8-22(9-7-21)30(31)32)25(27)28-20-5-10-24-19(16-20)11-12-26(3,4)33-24/h5-16H,1-4H3,(H2,27,28)
InChIKeyUYPPXBILDGSMHE-UHFFFAOYSA-N
XLogP6.18
TPSA93.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 56.18
H-Bond Donors ≤ 51
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

2,2-dimethylchromen-7-amine;2,2-dimethyl-7-nitrochromene;propane
CID 142867747
methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide
CID 22100069
2,2-dimethyl-6-methylsulfonylchromene
CID 14210386
3',4'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 141087850
3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]
CID 14716574
2-(3',3',5'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetamide
CID 4031054
1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine
CID 19882427
2,2,5-trimethylchromen-6-amine;2,2,5-trimethyl-6-nitrochromene
CID 162256850
3-(2,2-dimethylchromen-6-yl)propanoic acid
CID 84795340
2-[(2,2-dimethyl-7-nitrochromen-6-yl)hydrazinylidene]propanedinitrile
CID 169339232
2,2,7-trimethylchromene
CID 12934382
3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]
CID 19068568

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylchromen-6-yl)-1-(3,5-dimethylphenyl)-1-(4-nitrophenyl)guanidine?
The IUPAC name of 2-(2,2-dimethylchromen-6-yl)-1-(3,5-dimethylphenyl)-1-(4-nitrophenyl)guanidine (CID 11590337) is 2-(2,2-dimethylchromen-6-yl)-1-(3,5-dimethylphenyl)-1-(4-nitrophenyl)guanidine.
What is the SMILES notation for 2-(2,2-dimethylchromen-6-yl)-1-(3,5-dimethylphenyl)-1-(4-nitrophenyl)guanidine?
The canonical SMILES for 2-(2,2-dimethylchromen-6-yl)-1-(3,5-dimethylphenyl)-1-(4-nitrophenyl)guanidine is Cc1cc(C)cc(N(/C(N)=N/c2ccc3c(c2)C=CC(C)(C)O3)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-(2,2-dimethylchromen-6-yl)-1-(3,5-dimethylphenyl)-1-(4-nitrophenyl)guanidine?
The InChIKey is UYPPXBILDGSMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17-13-18(2)15-23(14-17)29(21-6-8-22(9-7-21)30(31)32)25(27)28-20-5-10-24-19(16-20)11-12-26(3,4)33-24/h5-16H,1-4H3,(H2,27,28).
What are the key properties of 2-(2,2-dimethylchromen-6-yl)-1-(3,5-dimethylphenyl)-1-(4-nitrophenyl)guanidine?
2-(2,2-dimethylchromen-6-yl)-1-(3,5-dimethylphenyl)-1-(4-nitrophenyl)guanidine has a molecular weight of 442.52 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylchromen-6-yl)-1-(3,5-dimethylphenyl)-1-(4-nitrophenyl)guanidine is sourced from PubChem (CID 11590337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).