1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine

C14H20N4O2 — CID 62505388

IUPAC1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine
SMILESN/C(=N\Cc1cccc([N+](=O)[O-])c1)NC1CCCCC1
InChIInChI=1S/C14H20N4O2/c15-14(17-12-6-2-1-3-7-12)16-10-11-5-4-8-13(9-11)18(19)20/h4-5,8-9,12H,1-3,6-7,10H2,(H3,15,16,17)
InChIKeyUOTJGEOJJNULQT-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.33
Rot. Bonds4

About 1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine

1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine (PubChem CID 62505388) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine
PubChem CID62505388
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine
SMILESN/C(=N\Cc1cccc([N+](=O)[O-])c1)NC1CCCCC1
InChIInChI=1S/C14H20N4O2/c15-14(17-12-6-2-1-3-7-12)16-10-11-5-4-8-13(9-11)18(19)20/h4-5,8-9,12H,1-3,6-7,10H2,(H3,15,16,17)
InChIKeyUOTJGEOJJNULQT-UHFFFAOYSA-N
XLogP2.33
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclopentyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 120602794
N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046818
1-cyclopropyl-2-[[3-nitro-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 122082212
1-cyclohexyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111094714
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
1-cyclopropyl-2-[(3-methylphenyl)methyl]guanidine
CID 62361764
1-cyclohexyl-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine;hydroiodide
CID 111071207
1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111811713
1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814480
4-[[[amino-(cyclohexylamino)methylidene]amino]methyl]benzamide
CID 111030194
1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 167864379

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine (CID 62505388) is 1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine is N/C(=N\Cc1cccc([N+](=O)[O-])c1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is UOTJGEOJJNULQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c15-14(17-12-6-2-1-3-7-12)16-10-11-5-4-8-13(9-11)18(19)20/h4-5,8-9,12H,1-3,6-7,10H2,(H3,15,16,17).
What are the key properties of 1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine?
1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 276.34 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 62505388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).