N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide

C15H22N2O4 — CID 96525519

IUPACN-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide
SMILESCCC[C@H](CCO)CNC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H22N2O4/c1-3-4-12(7-8-18)10-16-15(19)13-5-6-14(17(20)21)11(2)9-13/h5-6,9,12,18H,3-4,7-8,10H2,1-2H3,(H,16,19)/t12-/m1/s1
InChIKeyGBOIWIAYJUZVHK-GFCCVEGCSA-N
MW294.35 g/mol
LogP2.43
Rot. Bonds8

About N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide

N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide (PubChem CID 96525519) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide
PubChem CID96525519
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC NameN-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide
SMILESCCC[C@H](CCO)CNC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H22N2O4/c1-3-4-12(7-8-18)10-16-15(19)13-5-6-14(17(20)21)11(2)9-13/h5-6,9,12,18H,3-4,7-8,10H2,1-2H3,(H,16,19)/t12-/m1/s1
InChIKeyGBOIWIAYJUZVHK-GFCCVEGCSA-N
XLogP2.43
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.43
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-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide
CID 103725717
2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65223308
N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide
CID 106117843
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
N-[2-(2-hydroxyethyl)pentyl]-3,5-dimethylbenzamide
CID 103722617
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 111697277
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
3-bromo-N-[2-(2-hydroxyethyl)pentyl]-5-nitrobenzamide
CID 103819803
N-[2-(2-hydroxyethyl)pentyl]-2,4-dimethylbenzamide
CID 103722758
3-[2-(2-hydroxyethyl)pentylamino]-4-nitrobenzoic acid
CID 106115581
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide (CID 96525519) is N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide is CCC[C@H](CCO)CNC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide?
The InChIKey is GBOIWIAYJUZVHK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-4-12(7-8-18)10-16-15(19)13-5-6-14(17(20)21)11(2)9-13/h5-6,9,12,18H,3-4,7-8,10H2,1-2H3,(H,16,19)/t12-/m1/s1.
What are the key properties of N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide?
N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide has a molecular weight of 294.35 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 96525519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).