4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide

C21H25N3O5 — CID 55347845

IUPAC4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
SMILESCOc1ccc(C(CNC(=O)c2ccc(OC)c([N+](=O)[O-])c2)N2CCCC2)cc1
InChIInChI=1S/C21H25N3O5/c1-28-17-8-5-15(6-9-17)19(23-11-3-4-12-23)14-22-21(25)16-7-10-20(29-2)18(13-16)24(26)27/h5-10,13,19H,3-4,11-12,14H2,1-2H3,(H,22,25)
InChIKeyFTYJNAHNOPPYHF-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.18
Rot. Bonds8

About 4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide

4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide (PubChem CID 55347845) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
PubChem CID55347845
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
SMILESCOc1ccc(C(CNC(=O)c2ccc(OC)c([N+](=O)[O-])c2)N2CCCC2)cc1
InChIInChI=1S/C21H25N3O5/c1-28-17-8-5-15(6-9-17)19(23-11-3-4-12-23)14-22-21(25)16-7-10-20(29-2)18(13-16)24(26)27/h5-10,13,19H,3-4,11-12,14H2,1-2H3,(H,22,25)
InChIKeyFTYJNAHNOPPYHF-UHFFFAOYSA-N
XLogP3.18
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.18
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-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 26918129
3-fluoro-4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 17427502
4-butoxy-3-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 55328426
3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 17014577
methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
CID 51161556
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide
CID 46521864
3-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 55770964
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942
1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone
CID 46797882
3-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylbenzamide
CID 24544219
3,4-dimethoxy-N-(2-phenyl-2-piperidin-1-ylethyl)benzamide
CID 110357424
N-[(2R)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-methoxybenzamide
CID 40782506

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide (CID 55347845) is 4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide is COc1ccc(C(CNC(=O)c2ccc(OC)c([N+](=O)[O-])c2)N2CCCC2)cc1.
What is the InChIKey of 4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
The InChIKey is FTYJNAHNOPPYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-28-17-8-5-15(6-9-17)19(23-11-3-4-12-23)14-22-21(25)16-7-10-20(29-2)18(13-16)24(26)27/h5-10,13,19H,3-4,11-12,14H2,1-2H3,(H,22,25).
What are the key properties of 4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide has a molecular weight of 399.45 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide is sourced from PubChem (CID 55347845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).