2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine

C22H28N4O3 — CID 111620452

IUPAC2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc([N+](=O)[O-])cc1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C22H28N4O3/c1-16-5-9-18(10-6-16)21-19(4-3-13-29-21)15-25-22(23-2)24-14-17-7-11-20(12-8-17)26(27)28/h5-12,19,21H,3-4,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyDJWSBQQYUJJFFI-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.74
Rot. Bonds6

About 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine

2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111620452) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine
PubChem CID111620452
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc([N+](=O)[O-])cc1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C22H28N4O3/c1-16-5-9-18(10-6-16)21-19(4-3-13-29-21)15-25-22(23-2)24-14-17-7-11-20(12-8-17)26(27)28/h5-12,19,21H,3-4,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyDJWSBQQYUJJFFI-UHFFFAOYSA-N
XLogP3.74
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.74
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-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111620282
2-methyl-N-[4-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111619456
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620739
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620244
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619817
1-[(3-cyanophenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620231
N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111619554
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111619624
N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111619553
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620572
N-[4-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111620772

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine (CID 111620452) is 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine is C/N=C(\NCc1ccc([N+](=O)[O-])cc1)NCC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is DJWSBQQYUJJFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16-5-9-18(10-6-16)21-19(4-3-13-29-21)15-25-22(23-2)24-14-17-7-11-20(12-8-17)26(27)28/h5-12,19,21H,3-4,13-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine?
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 396.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111620452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).