N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide

C15H22N2O4 — CID 103725717

IUPACN-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide
SMILESCCCC(CCO)CNC(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-3-4-12(7-8-18)10-16-15(19)13-9-11(2)5-6-14(13)17(20)21/h5-6,9,12,18H,3-4,7-8,10H2,1-2H3,(H,16,19)
InChIKeyKPODDHFOHHMXAB-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.43
Rot. Bonds8

About N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide

N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide (PubChem CID 103725717) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide
PubChem CID103725717
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC NameN-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide
SMILESCCCC(CCO)CNC(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-3-4-12(7-8-18)10-16-15(19)13-9-11(2)5-6-14(13)17(20)21/h5-6,9,12,18H,3-4,7-8,10H2,1-2H3,(H,16,19)
InChIKeyKPODDHFOHHMXAB-UHFFFAOYSA-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-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide
CID 96525519
N-[2-(2-hydroxyethyl)pentyl]-2,5-dimethylbenzamide
CID 103725617
N-[2-(2-hydroxyethyl)pentyl]-2,4-dimethylbenzamide
CID 103722758
5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
CID 117062719
N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide
CID 106287129
2-chloro-N-[2-(2-hydroxyethyl)pentyl]-4-methylbenzamide
CID 106509848
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 111697277
N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide
CID 65461021
N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide
CID 103769701
2-hydroxy-N-[2-(2-hydroxyethyl)pentyl]-3,5-dimethylbenzamide
CID 111697266
N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide
CID 103861556
2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide
CID 111662414

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide?
The IUPAC name of N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide (CID 103725717) is N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide is CCCC(CCO)CNC(=O)c1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide?
The InChIKey is KPODDHFOHHMXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-4-12(7-8-18)10-16-15(19)13-9-11(2)5-6-14(13)17(20)21/h5-6,9,12,18H,3-4,7-8,10H2,1-2H3,(H,16,19).
What are the key properties of N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide?
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-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-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 103725717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).