N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide

C21H25N3O5 — CID 43005744

IUPACN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide
SMILESCOc1cccc(C(CNC(=O)COc2ccccc2[N+](=O)[O-])N2CCCC2)c1
InChIInChI=1S/C21H25N3O5/c1-28-17-8-6-7-16(13-17)19(23-11-4-5-12-23)14-22-21(25)15-29-20-10-3-2-9-18(20)24(26)27/h2-3,6-10,13,19H,4-5,11-12,14-15H2,1H3,(H,22,25)
InChIKeySBSTYIDGNGOYJT-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.94
Rot. Bonds9

About N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide

N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide (PubChem CID 43005744) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide
PubChem CID43005744
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC NameN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide
SMILESCOc1cccc(C(CNC(=O)COc2ccccc2[N+](=O)[O-])N2CCCC2)c1
InChIInChI=1S/C21H25N3O5/c1-28-17-8-6-7-16(13-17)19(23-11-4-5-12-23)14-22-21(25)15-29-20-10-3-2-9-18(20)24(26)27/h2-3,6-10,13,19H,4-5,11-12,14-15H2,1H3,(H,22,25)
InChIKeySBSTYIDGNGOYJT-UHFFFAOYSA-N
XLogP2.94
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.94
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-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide
CID 42387340
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 43019832
5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide
CID 47879332
2-(4-bromophenoxy)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 43003277
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylphenoxy)acetamide
CID 18111378
2-(2-methoxyphenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 18111373
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
2-(2-ethoxyphenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 86976076
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide
CID 46521864
2-(2,5-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 78822011
2,6-dimethoxy-N-[2-(3-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 112506691
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-phenoxyacetamide
CID 27771479

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide (CID 43005744) is N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide is COc1cccc(C(CNC(=O)COc2ccccc2[N+](=O)[O-])N2CCCC2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is SBSTYIDGNGOYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-28-17-8-6-7-16(13-17)19(23-11-4-5-12-23)14-22-21(25)15-29-20-10-3-2-9-18(20)24(26)27/h2-3,6-10,13,19H,4-5,11-12,14-15H2,1H3,(H,22,25).
What are the key properties of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide?
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 399.45 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 43005744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).