N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide

C13H17ClN2O5 — CID 106306591

IUPACN-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCCOCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O5/c1-20-12-4-3-10(9-11(12)16(18)19)13(17)15-6-2-7-21-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,15,17)
InChIKeyUVMKHEWWMNXXED-UHFFFAOYSA-N
MW316.74 g/mol
LogP1.98
Rot. Bonds9

About N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide

N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide (PubChem CID 106306591) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
PubChem CID106306591
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC NameN-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCCOCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O5/c1-20-12-4-3-10(9-11(12)16(18)19)13(17)15-6-2-7-21-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,15,17)
InChIKeyUVMKHEWWMNXXED-UHFFFAOYSA-N
XLogP1.98
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 ≤ 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': '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

4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587
N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
CID 107848390
N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 114297542
N-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide
CID 106306521
N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide
CID 114171314
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide
CID 60513270
N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide
CID 114171390
4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
CID 35416343
N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide
CID 19330272
N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide
CID 114305964

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide (CID 106306591) is N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCCCOCCCl)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is UVMKHEWWMNXXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-20-12-4-3-10(9-11(12)16(18)19)13(17)15-6-2-7-21-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,15,17).
What are the key properties of N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide?
N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 316.74 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-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 106306591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).