4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide

C13H17ClN2O5 — CID 60668587

IUPAC4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
SMILESCOCCOCCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN2O5/c1-20-7-8-21-6-2-5-15-13(17)10-3-4-11(14)12(9-10)16(18)19/h3-4,9H,2,5-8H2,1H3,(H,15,17)
InChIKeyANLCEHDCCAGHDX-UHFFFAOYSA-N
MW316.74 g/mol
LogP2.03
Rot. Bonds9

About 4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide

4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide (PubChem CID 60668587) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is 4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
PubChem CID60668587
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
SMILESCOCCOCCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN2O5/c1-20-7-8-21-6-2-5-15-13(17)10-3-4-11(14)12(9-10)16(18)19/h3-4,9H,2,5-8H2,1H3,(H,15,17)
InChIKeyANLCEHDCCAGHDX-UHFFFAOYSA-N
XLogP2.03
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.03
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 4-chloro-N-[3-(2-methoxyethoxy)propyl]-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

4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
CID 106306591
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate
CID 103181389
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
CID 16571869
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
tert-butyl-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]azanium
CID 8699198
N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide
CID 82780869
4-amino-N-(3-butoxypropyl)-3-nitrobenzamide
CID 27682777
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide (CID 60668587) is 4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide is COCCOCCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide?
The InChIKey is ANLCEHDCCAGHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-20-7-8-21-6-2-5-15-13(17)10-3-4-11(14)12(9-10)16(18)19/h3-4,9H,2,5-8H2,1H3,(H,15,17).
What are the key properties of 4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide?
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide has a molecular weight of 316.74 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide is sourced from PubChem (CID 60668587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).