N,N-diethyl-2-hexadecoxy-5-nitrobenzamide

C27H46N2O4 — CID 54545678

IUPACN,N-diethyl-2-hexadecoxy-5-nitrobenzamide
SMILESCCCCCCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1C(=O)N(CC)CC
InChIInChI=1S/C27H46N2O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33-26-21-20-24(29(31)32)23-25(26)27(30)28(5-2)6-3/h20-21,23H,4-19,22H2,1-3H3
InChIKeyYRZOQWUXKCNONB-UHFFFAOYSA-N
MW462.68 g/mol
LogP7.94
Rot. Bonds20

About N,N-diethyl-2-hexadecoxy-5-nitrobenzamide

N,N-diethyl-2-hexadecoxy-5-nitrobenzamide (PubChem CID 54545678) has the molecular formula C27H46N2O4 and a molecular weight of 462.68 g/mol. Its IUPAC name is N,N-diethyl-2-hexadecoxy-5-nitrobenzamide.

Molecular Properties

Compound NameN,N-diethyl-2-hexadecoxy-5-nitrobenzamide
PubChem CID54545678
Molecular FormulaC27H46N2O4
Molecular Weight462.68 g/mol
Exact Mass462.35
IUPAC NameN,N-diethyl-2-hexadecoxy-5-nitrobenzamide
SMILESCCCCCCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1C(=O)N(CC)CC
InChIInChI=1S/C27H46N2O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33-26-21-20-24(29(31)32)23-25(26)27(30)28(5-2)6-3/h20-21,23H,4-19,22H2,1-3H3
InChIKeyYRZOQWUXKCNONB-UHFFFAOYSA-N
XLogP7.94
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 57.94
H-Bond Donors ≤ 50
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'}

Analyze N,N-diethyl-2-hexadecoxy-5-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

hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
[4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone
CID 3406813
5-nitro-2-tetradecoxyphenol
CID 19747178
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
2-decoxy-5-nitrobenzaldehyde
CID 25058968
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954
1-heptoxy-2-(methoxymethyl)-4-nitrobenzene
CID 125465341
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
2-butoxy-5-nitrophenol
CID 141158099
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
5-bromo-2-hexoxy-N-(4-nitrophenyl)benzamide
CID 17343379

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-hexadecoxy-5-nitrobenzamide?
The IUPAC name of N,N-diethyl-2-hexadecoxy-5-nitrobenzamide (CID 54545678) is N,N-diethyl-2-hexadecoxy-5-nitrobenzamide.
What is the SMILES notation for N,N-diethyl-2-hexadecoxy-5-nitrobenzamide?
The canonical SMILES for N,N-diethyl-2-hexadecoxy-5-nitrobenzamide is CCCCCCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1C(=O)N(CC)CC.
What is the InChIKey of N,N-diethyl-2-hexadecoxy-5-nitrobenzamide?
The InChIKey is YRZOQWUXKCNONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33-26-21-20-24(29(31)32)23-25(26)27(30)28(5-2)6-3/h20-21,23H,4-19,22H2,1-3H3.
What are the key properties of N,N-diethyl-2-hexadecoxy-5-nitrobenzamide?
N,N-diethyl-2-hexadecoxy-5-nitrobenzamide has a molecular weight of 462.68 g/mol, XLogP of 7.94, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-hexadecoxy-5-nitrobenzamide is sourced from PubChem (CID 54545678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).