N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide

C14H20N2O4 — CID 103861972

IUPACN-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCCCC(C)CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-10(9-17)4-3-7-15-14(18)12-5-6-13(16(19)20)11(2)8-12/h5-6,8,10,17H,3-4,7,9H2,1-2H3,(H,15,18)
InChIKeyYNCRZDHKPQAGAE-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.04
Rot. Bonds7

About N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide

N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide (PubChem CID 103861972) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide
PubChem CID103861972
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC NameN-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCCCC(C)CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-10(9-17)4-3-7-15-14(18)12-5-6-13(16(19)20)11(2)8-12/h5-6,8,10,17H,3-4,7,9H2,1-2H3,(H,15,18)
InChIKeyYNCRZDHKPQAGAE-UHFFFAOYSA-N
XLogP2.04
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide
CID 103861556
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
CID 114301822
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-[3-(diethylamino)propyl]-3-methyl-4-nitrobenzamide
CID 2163235
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
3,4-difluoro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103861935
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
N-heptan-2-yl-3-methyl-4-nitrobenzamide
CID 3452244
N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide
CID 27861111
N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide
CID 96525519
2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide
CID 106155607

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide (CID 103861972) is N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCCCC(C)CO)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide?
The InChIKey is YNCRZDHKPQAGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(9-17)4-3-7-15-14(18)12-5-6-13(16(19)20)11(2)8-12/h5-6,8,10,17H,3-4,7,9H2,1-2H3,(H,15,18).
What are the key properties of N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide?
N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide has a molecular weight of 280.32 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 103861972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).