3-(4-methyl-3-nitrophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide

C22H27N3O4 — CID 58945392

IUPAC3-(4-methyl-3-nitrophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide
SMILESCc1ccc(Oc2cccc(C(=O)NCCCN3CCCCC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O4/c1-17-9-10-20(16-21(17)25(27)28)29-19-8-5-7-18(15-19)22(26)23-11-6-14-24-12-3-2-4-13-24/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,23,26)
InChIKeySNARFKORUAMNCH-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.30
Rot. Bonds8

About 3-(4-methyl-3-nitrophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide

3-(4-methyl-3-nitrophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide (PubChem CID 58945392) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-(4-methyl-3-nitrophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-(4-methyl-3-nitrophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide
PubChem CID58945392
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name3-(4-methyl-3-nitrophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide
SMILESCc1ccc(Oc2cccc(C(=O)NCCCN3CCCCC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O4/c1-17-9-10-20(16-21(17)25(27)28)29-19-8-5-7-18(15-19)22(26)23-11-6-14-24-12-3-2-4-13-24/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,23,26)
InChIKeySNARFKORUAMNCH-UHFFFAOYSA-N
XLogP4.30
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.30
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'}

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Related Compounds

3-(3,4-difluorophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide
CID 58945403
3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 11543475
methyl 3-(3-piperidin-1-ylpropylcarbamoyl)benzoate
CID 11702224
N-(2-morpholin-4-ylethyl)-3-(4-nitrophenoxy)benzamide
CID 66745649
N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-4-methyl-3-nitrobenzamide
CID 51525429
N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 27032497
4-bromo-3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 115769516
3-(methylsulfanylmethyl)-N-(3-piperidin-1-ylpropyl)benzamide
CID 143176255
4-(3-methoxyphenoxy)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 118462134
4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 8824055
3-(dimethylsulfamoyl)-N-(3-piperidin-1-ylpropyl)benzamide
CID 43020134
4-chloro-2-nitro-N-(3-piperidin-1-ylpropyl)benzamide
CID 43020133

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-nitrophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide?
The IUPAC name of 3-(4-methyl-3-nitrophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide (CID 58945392) is 3-(4-methyl-3-nitrophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-(4-methyl-3-nitrophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide?
The canonical SMILES for 3-(4-methyl-3-nitrophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide is Cc1ccc(Oc2cccc(C(=O)NCCCN3CCCCC3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methyl-3-nitrophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide?
The InChIKey is SNARFKORUAMNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-17-9-10-20(16-21(17)25(27)28)29-19-8-5-7-18(15-19)22(26)23-11-6-14-24-12-3-2-4-13-24/h5,7-10,15-16H,2-4,6,11-14H2,1H3,(H,23,26).
What are the key properties of 3-(4-methyl-3-nitrophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide?
3-(4-methyl-3-nitrophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide has a molecular weight of 397.48 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-nitrophenoxy)-N-(3-piperidin-1-ylpropyl)benzamide is sourced from PubChem (CID 58945392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).