4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide

C26H26ClN3O5 — CID 26918129

IUPAC4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
SMILESCOc1ccc([C@H](CNC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)N2CCCC2)cc1
InChIInChI=1S/C26H26ClN3O5/c1-34-21-9-4-18(5-10-21)24(29-14-2-3-15-29)17-28-26(31)19-6-11-22(12-7-19)35-25-13-8-20(27)16-23(25)30(32)33/h4-13,16,24H,2-3,14-15,17H2,1H3,(H,28,31)/t24-/m0/s1
InChIKeyZGRGQZSLWXVUKZ-DEOSSOPVSA-N
MW495.96 g/mol
LogP5.62
Rot. Bonds9

About 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide

4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide (PubChem CID 26918129) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
PubChem CID26918129
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Name4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
SMILESCOc1ccc([C@H](CNC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)N2CCCC2)cc1
InChIInChI=1S/C26H26ClN3O5/c1-34-21-9-4-18(5-10-21)24(29-14-2-3-15-29)17-28-26(31)19-6-11-22(12-7-19)35-25-13-8-20(27)16-23(25)30(32)33/h4-13,16,24H,2-3,14-15,17H2,1H3,(H,28,31)/t24-/m0/s1
InChIKeyZGRGQZSLWXVUKZ-DEOSSOPVSA-N
XLogP5.62
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.96
LogP ≤ 55.62
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-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 55347845
N-[(2R)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-methoxybenzamide
CID 40782506
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-methoxybenzamide
CID 112506809
methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
CID 51161556
3-fluoro-4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 17427502
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942
3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 17014577
4-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4827588
4-chloro-N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide
CID 112789965
4-(4-chloro-2-nitrophenoxy)-N-(2-hydroxyethyl)benzamide
CID 78783374
3-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylbenzamide
CID 24544219
2-(2,4-dichlorophenyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 17422607

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?
The IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide (CID 26918129) is 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide.
What is the SMILES notation for 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?
The canonical SMILES for 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide is COc1ccc([C@H](CNC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)N2CCCC2)cc1.
What is the InChIKey of 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?
The InChIKey is ZGRGQZSLWXVUKZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26ClN3O5/c1-34-21-9-4-18(5-10-21)24(29-14-2-3-15-29)17-28-26(31)19-6-11-22(12-7-19)35-25-13-8-20(27)16-23(25)30(32)33/h4-13,16,24H,2-3,14-15,17H2,1H3,(H,28,31)/t24-/m0/s1.
What are the key properties of 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?
4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide has a molecular weight of 495.96 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide is sourced from PubChem (CID 26918129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).