N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide

C16H22N2O4 — CID 90498788

IUPACN-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(O)C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4/c1-11-7-8-13(9-14(11)18(21)22)16(20)17-10-15(19)12-5-3-2-4-6-12/h7-9,12,15,19H,2-6,10H2,1H3,(H,17,20)
InChIKeyPHLDEEFKJPYNBI-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.57
Rot. Bonds5

About N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide

N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide (PubChem CID 90498788) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide
PubChem CID90498788
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC NameN-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(O)C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4/c1-11-7-8-13(9-14(11)18(21)22)16(20)17-10-15(19)12-5-3-2-4-6-12/h7-9,12,15,19H,2-6,10H2,1H3,(H,17,20)
InChIKeyPHLDEEFKJPYNBI-UHFFFAOYSA-N
XLogP2.57
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
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

N-(2-cyclopentyl-2-hydroxyethyl)-3-methyl-5-nitrobenzamide
CID 111425871
4-methyl-N-[2-methyl-3-(methylamino)propyl]-3-nitrobenzamide
CID 81486705
1-cyclopentyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol
CID 111425363
N-(2-cyclopentyl-2-hydroxyethyl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 111425705
N-(2-aminobutyl)-4-methyl-3-nitrobenzamide
CID 55230873
N-(2-cyclopentyl-2-hydroxyethyl)-3-methylbenzamide
CID 111425752
4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 55084346
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
3-N-[(2S)-2-cyclohexyl-2-hydroxyethyl]-1-N-methylbenzene-1,3-dicarboxamide
CID 97218721
N-(2-cyclohexyl-2-hydroxyethyl)-3,4-diethoxybenzamide
CID 90498823
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619
4-amino-N-(2-cyclopropyl-2-hydroxyethyl)-3-methylbenzamide
CID 63294587

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide (CID 90498788) is N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCC(O)C2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide?
The InChIKey is PHLDEEFKJPYNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-7-8-13(9-14(11)18(21)22)16(20)17-10-15(19)12-5-3-2-4-6-12/h7-9,12,15,19H,2-6,10H2,1H3,(H,17,20).
What are the key properties of N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide?
N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide has a molecular weight of 306.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 90498788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).