4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide

C22H21N3O5 — CID 55902885

IUPAC4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NC(C)c2cccc(OCc3ccccn3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O5/c1-15(24-22(26)17-9-10-21(29-2)20(13-17)25(27)28)16-6-5-8-19(12-16)30-14-18-7-3-4-11-23-18/h3-13,15H,14H2,1-2H3,(H,24,26)
InChIKeyHXXOZKSHLXMQPB-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.07
Rot. Bonds8

About 4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide

4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide (PubChem CID 55902885) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide
PubChem CID55902885
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NC(C)c2cccc(OCc3ccccn3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H21N3O5/c1-15(24-22(26)17-9-10-21(29-2)20(13-17)25(27)28)16-6-5-8-19(12-16)30-14-18-7-3-4-11-23-18/h3-13,15H,14H2,1-2H3,(H,24,26)
InChIKeyHXXOZKSHLXMQPB-UHFFFAOYSA-N
XLogP4.07
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-iodo-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide
CID 55901485
2-chloro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 55901872
N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]pyridine-3-carboxamide
CID 47063190
4-methoxy-N-[(1S)-1-naphthalen-2-ylethyl]-3-nitrobenzamide
CID 7733620
3-(methanesulfonamido)-4-methyl-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide
CID 55958660
3-methyl-N-[1-oxo-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylamino]propan-2-yl]benzamide
CID 55958530
(2S)-2-amino-3,3-dimethyl-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]butanamide
CID 119852161
2-(5-nitro-2-oxo-1-pyridinyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]acetamide
CID 60513427
4-(2-cyanoethylsulfamoyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide
CID 55958532
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 7696865
N-[[4-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55902386
3-(prop-2-enylsulfamoyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide
CID 55958408

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide (CID 55902885) is 4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide is COc1ccc(C(=O)NC(C)c2cccc(OCc3ccccn3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide?
The InChIKey is HXXOZKSHLXMQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-15(24-22(26)17-9-10-21(29-2)20(13-17)25(27)28)16-6-5-8-19(12-16)30-14-18-7-3-4-11-23-18/h3-13,15H,14H2,1-2H3,(H,24,26).
What are the key properties of 4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide?
4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide has a molecular weight of 407.43 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide is sourced from PubChem (CID 55902885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).