N-(4-tert-butylcyclohexyl)-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide

C24H29ClN2O4 — CID 19586056

IUPACN-(4-tert-butylcyclohexyl)-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide
SMILESCC(C)(C)C1CCC(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)CC1
InChIInChI=1S/C24H29ClN2O4/c1-24(2,3)18-8-10-19(11-9-18)26-23(28)17-6-4-16(5-7-17)15-31-22-13-12-20(27(29)30)14-21(22)25/h4-7,12-14,18-19H,8-11,15H2,1-3H3,(H,26,28)
InChIKeyLKTWZFOVFBYHRB-UHFFFAOYSA-N
MW444.96 g/mol
LogP6.16
Rot. Bonds6

About N-(4-tert-butylcyclohexyl)-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide

N-(4-tert-butylcyclohexyl)-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide (PubChem CID 19586056) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexyl)-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexyl)-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide
PubChem CID19586056
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC NameN-(4-tert-butylcyclohexyl)-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide
SMILESCC(C)(C)C1CCC(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)CC1
InChIInChI=1S/C24H29ClN2O4/c1-24(2,3)18-8-10-19(11-9-18)26-23(28)17-6-4-16(5-7-17)15-31-22-13-12-20(27(29)30)14-21(22)25/h4-7,12-14,18-19H,8-11,15H2,1-3H3,(H,26,28)
InChIKeyLKTWZFOVFBYHRB-UHFFFAOYSA-N
XLogP6.16
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(2-chloro-4-nitrophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292599
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
2-(2-chloro-4-nitrophenoxy)-N-cycloheptylacetamide
CID 4314611
4-[(2-chloro-4-nitrophenoxy)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide
CID 19394358
4-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide
CID 19332121
N-[2-(2-chloro-4-nitrophenoxy)ethyl]cyclopropanamine
CID 29015244
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide
CID 19326077
5-[(2-chloro-5-nitrophenoxy)methyl]-N-cycloheptylfuran-2-carboxamide
CID 19459447
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide
CID 19407311
N-(2-chloro-4-nitrophenyl)-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 2896964
N-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126125583
5-[(2-chloro-4-nitrophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 19461875

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexyl)-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide?
The IUPAC name of N-(4-tert-butylcyclohexyl)-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide (CID 19586056) is N-(4-tert-butylcyclohexyl)-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide.
What is the SMILES notation for N-(4-tert-butylcyclohexyl)-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide?
The canonical SMILES for N-(4-tert-butylcyclohexyl)-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide is CC(C)(C)C1CCC(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)CC1.
What is the InChIKey of N-(4-tert-butylcyclohexyl)-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide?
The InChIKey is LKTWZFOVFBYHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-24(2,3)18-8-10-19(11-9-18)26-23(28)17-6-4-16(5-7-17)15-31-22-13-12-20(27(29)30)14-21(22)25/h4-7,12-14,18-19H,8-11,15H2,1-3H3,(H,26,28).
What are the key properties of N-(4-tert-butylcyclohexyl)-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide?
N-(4-tert-butylcyclohexyl)-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide has a molecular weight of 444.96 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexyl)-4-[(2-chloro-4-nitrophenoxy)methyl]benzamide is sourced from PubChem (CID 19586056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).