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

C21H25N3O5 — CID 47879332

IUPAC5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide
SMILESCOc1cccc(C(CNC(=O)c2cc(OC)ccc2[N+](=O)[O-])N2CCCC2)c1
InChIInChI=1S/C21H25N3O5/c1-28-16-7-5-6-15(12-16)20(23-10-3-4-11-23)14-22-21(25)18-13-17(29-2)8-9-19(18)24(26)27/h5-9,12-13,20H,3-4,10-11,14H2,1-2H3,(H,22,25)
InChIKeyQDCRIBUAKVDGKW-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.18
Rot. Bonds8

About 5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide

5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide (PubChem CID 47879332) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide
PubChem CID47879332
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide
SMILESCOc1cccc(C(CNC(=O)c2cc(OC)ccc2[N+](=O)[O-])N2CCCC2)c1
InChIInChI=1S/C21H25N3O5/c1-28-16-7-5-6-15(12-16)20(23-10-3-4-11-23)14-22-21(25)18-13-17(29-2)8-9-19(18)24(26)27/h5-9,12-13,20H,3-4,10-11,14H2,1-2H3,(H,22,25)
InChIKeyQDCRIBUAKVDGKW-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

N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide
CID 46521864
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dimethylbenzamide
CID 43007764
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide
CID 43005744
2,6-dimethoxy-N-[2-(3-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 112506691
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-2-pyrrolidin-1-ylbenzamide
CID 166208823
2-(2,5-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 78822011
3-iodo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005771
4-(difluoromethoxy)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005704
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 166191531
4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 55347845
N-[(2R)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]quinoline-8-carboxamide
CID 30695715

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide?
The IUPAC name of 5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide (CID 47879332) is 5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide?
The canonical SMILES for 5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide is COc1cccc(C(CNC(=O)c2cc(OC)ccc2[N+](=O)[O-])N2CCCC2)c1.
What is the InChIKey of 5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide?
The InChIKey is QDCRIBUAKVDGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-28-16-7-5-6-15(12-16)20(23-10-3-4-11-23)14-22-21(25)18-13-17(29-2)8-9-19(18)24(26)27/h5-9,12-13,20H,3-4,10-11,14H2,1-2H3,(H,22,25).
What are the key properties of 5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide?
5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-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 5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide is sourced from PubChem (CID 47879332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).