N-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide

C20H22FN3O4 — CID 35096217

IUPACN-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESO=C(NCCOc1cccc(F)c1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C20H22FN3O4/c21-15-5-4-6-17(13-15)28-12-9-22-20(25)18-14-16(24(26)27)7-8-19(18)23-10-2-1-3-11-23/h4-8,13-14H,1-3,9-12H2,(H,22,25)
InChIKeyRKRWKKCXNHQHLM-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.53
Rot. Bonds7

About N-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide

N-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 35096217) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is N-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID35096217
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC NameN-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESO=C(NCCOc1cccc(F)c1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C20H22FN3O4/c21-15-5-4-6-17(13-15)28-12-9-22-20(25)18-14-16(24(26)27)7-8-19(18)23-10-2-1-3-11-23/h4-8,13-14H,1-3,9-12H2,(H,22,25)
InChIKeyRKRWKKCXNHQHLM-UHFFFAOYSA-N
XLogP3.53
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

N-[(3-fluorophenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55595706
N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 49391007
5-nitro-2-piperidin-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 26313236
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109
5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
CID 26378988
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
CID 24978691
N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55948412
5-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-piperidin-1-ylbenzamide
CID 29203003
N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950400
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 52703255
5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 60556393

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide (CID 35096217) is N-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide is O=C(NCCOc1cccc(F)c1)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of N-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is RKRWKKCXNHQHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c21-15-5-4-6-17(13-15)28-12-9-22-20(25)18-14-16(24(26)27)7-8-19(18)23-10-2-1-3-11-23/h4-8,13-14H,1-3,9-12H2,(H,22,25).
What are the key properties of N-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide?
N-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 387.41 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 35096217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).