N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide

C16H23N3O5 — CID 60513270

IUPACN-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide
SMILESCCN(CC)C(=O)CCCNC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O5/c1-4-18(5-2)15(20)7-6-10-17-16(21)12-8-9-14(24-3)13(11-12)19(22)23/h8-9,11H,4-7,10H2,1-3H3,(H,17,21)
InChIKeyXPCXTVZNNNSWTK-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.98
Rot. Bonds9

About N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide

N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide (PubChem CID 60513270) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide
PubChem CID60513270
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC NameN-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide
SMILESCCN(CC)C(=O)CCCNC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O5/c1-4-18(5-2)15(20)7-6-10-17-16(21)12-8-9-14(24-3)13(11-12)19(22)23/h8-9,11H,4-7,10H2,1-3H3,(H,17,21)
InChIKeyXPCXTVZNNNSWTK-UHFFFAOYSA-N
XLogP1.98
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
CID 107848390
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
CID 106306591
N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60513536
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
N-[3-(diethylcarbamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 26712704
N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 48586348
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
3-amino-N-[3-(diethylamino)-3-oxopropyl]-4-methoxybenzamide
CID 61102199
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
CID 35416343
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide (CID 60513270) is N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide is CCN(CC)C(=O)CCCNC(=O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is XPCXTVZNNNSWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-4-18(5-2)15(20)7-6-10-17-16(21)12-8-9-14(24-3)13(11-12)19(22)23/h8-9,11H,4-7,10H2,1-3H3,(H,17,21).
What are the key properties of N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide?
N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 337.38 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 60513270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).