N-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide

C20H21N3O6 — CID 60615000

IUPACN-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide
SMILESO=C(NCc1ccc(OC2CCCCC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6/c24-20(15-10-16(22(25)26)12-17(11-15)23(27)28)21-13-14-6-8-19(9-7-14)29-18-4-2-1-3-5-18/h6-12,18H,1-5,13H2,(H,21,24)
InChIKeyYJGPGJZGOQQXCE-UHFFFAOYSA-N
MW399.40 g/mol
LogP4.14
Rot. Bonds7

About N-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide

N-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide (PubChem CID 60615000) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is N-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide
PubChem CID60615000
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC NameN-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide
SMILESO=C(NCc1ccc(OC2CCCCC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6/c24-20(15-10-16(22(25)26)12-17(11-15)23(27)28)21-13-14-6-8-19(9-7-14)29-18-4-2-1-3-5-18/h6-12,18H,1-5,13H2,(H,21,24)
InChIKeyYJGPGJZGOQQXCE-UHFFFAOYSA-N
XLogP4.14
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(4-cyclohexyloxyphenyl)methyl]-2-nitrobenzamide
CID 60614896
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
CID 55563824
[4-[(4-cyclopentyloxyphenyl)methylcarbamoyl]-2-formylphenyl]boronic acid
CID 166430536
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
3,5-dinitro-N-[[4-[4-(trifluoromethoxy)piperidin-1-yl]phenyl]methyl]benzamide
CID 141474039
N-[(4-cyclohexyloxyphenyl)methyl]piperidine-4-carboxamide
CID 119312792
2-amino-N-[(4-cyclopentyloxyphenyl)methyl]acetamide
CID 96676286
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
3-amino-N-[(4-cyclohexyloxyphenyl)methyl]propanamide
CID 119312788
N-[(4-cyclohexyloxyphenyl)methyl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 60614821

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide (CID 60615000) is N-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide is O=C(NCc1ccc(OC2CCCCC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide?
The InChIKey is YJGPGJZGOQQXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c24-20(15-10-16(22(25)26)12-17(11-15)23(27)28)21-13-14-6-8-19(9-7-14)29-18-4-2-1-3-5-18/h6-12,18H,1-5,13H2,(H,21,24).
What are the key properties of N-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide?
N-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide has a molecular weight of 399.40 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 60615000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).