N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide

C14H19ClN2O4 — CID 104784809

IUPACN-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide
SMILESCCC(CCCl)CNC(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C14H19ClN2O4/c1-3-10(6-7-15)9-16-14(18)11-4-5-12(17(19)20)13(8-11)21-2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,18)
InChIKeyCOBUJYSIVVRODJ-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.99
Rot. Bonds8

About N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide

N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide (PubChem CID 104784809) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide
PubChem CID104784809
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC NameN-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide
SMILESCCC(CCCl)CNC(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C14H19ClN2O4/c1-3-10(6-7-15)9-16-14(18)11-4-5-12(17(19)20)13(8-11)21-2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,18)
InChIKeyCOBUJYSIVVRODJ-UHFFFAOYSA-N
XLogP2.99
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(4-chloro-2-ethylbutyl)-4-nitrobenzamide
CID 114306473
N-(2,3-dihydroxypropyl)-3-methoxy-4-nitrobenzamide
CID 90285139
N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 115749189
2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 106107728
N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 104784829
N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide
CID 104784801
N-(2-cyanopropyl)-3-methoxy-4-nitrobenzamide
CID 115621263
N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119997019
N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104784784
N-[2-(2-chloroethyl)pentyl]-4-fluoro-3-methoxybenzamide
CID 106117497
N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
CID 104783553
2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 83767973

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide (CID 104784809) is N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide is CCC(CCCl)CNC(=O)c1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide?
The InChIKey is COBUJYSIVVRODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-3-10(6-7-15)9-16-14(18)11-4-5-12(17(19)20)13(8-11)21-2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,18).
What are the key properties of N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide?
N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide has a molecular weight of 314.77 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 104784809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).