4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide

C16H24ClN3O3 — CID 43074952

IUPAC4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide
SMILESCCN(CC)C(CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C16H24ClN3O3/c1-5-19(6-2)15(11(3)4)10-18-16(21)13-8-7-12(17)9-14(13)20(22)23/h7-9,11,15H,5-6,10H2,1-4H3,(H,18,21)
InChIKeyXPSUVZNLLVJRLV-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.34
Rot. Bonds8

About 4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide

4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide (PubChem CID 43074952) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is 4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide
PubChem CID43074952
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Name4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide
SMILESCCN(CC)C(CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C16H24ClN3O3/c1-5-19(6-2)15(11(3)4)10-18-16(21)13-8-7-12(17)9-14(13)20(22)23/h7-9,11,15H,5-6,10H2,1-4H3,(H,18,21)
InChIKeyXPSUVZNLLVJRLV-UHFFFAOYSA-N
XLogP3.34
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.34
H-Bond Donors ≤ 51
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

4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81479371
4-chloro-N-[(2S)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-nitrobenzamide
CID 39521017
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996640
methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
CID 103492644
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
4-chloro-N-[2-(ethylamino)-2-oxoethyl]-2-nitrobenzamide
CID 9224325
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
4-chloro-N-ethyl-2-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 51157101
N-(5-bromopentyl)-4-chloro-2-nitrobenzamide
CID 107322126
N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide
CID 106244850
3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid
CID 61006681

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide (CID 43074952) is 4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide is CCN(CC)C(CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide?
The InChIKey is XPSUVZNLLVJRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O3/c1-5-19(6-2)15(11(3)4)10-18-16(21)13-8-7-12(17)9-14(13)20(22)23/h7-9,11,15H,5-6,10H2,1-4H3,(H,18,21).
What are the key properties of 4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide?
4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide has a molecular weight of 341.84 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide is sourced from PubChem (CID 43074952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).