N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-4-nitroaniline

C22H25N3O3 — CID 11703595

IUPACN-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-4-nitroaniline
SMILESC[C@@H]1CCCN1CCc1cc2cc(CNc3ccc([N+](=O)[O-])cc3)ccc2o1
InChIInChI=1S/C22H25N3O3/c1-16-3-2-11-24(16)12-10-21-14-18-13-17(4-9-22(18)28-21)15-23-19-5-7-20(8-6-19)25(26)27/h4-9,13-14,16,23H,2-3,10-12,15H2,1H3/t16-/m1/s1
InChIKeyJUSSVZPDQWWYHB-MRXNPFEDSA-N
MW379.46 g/mol
LogP4.98
Rot. Bonds7

About N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-4-nitroaniline

N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-4-nitroaniline (PubChem CID 11703595) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-4-nitroaniline
PubChem CID11703595
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-4-nitroaniline
SMILESC[C@@H]1CCCN1CCc1cc2cc(CNc3ccc([N+](=O)[O-])cc3)ccc2o1
InChIInChI=1S/C22H25N3O3/c1-16-3-2-11-24(16)12-10-21-14-18-13-17(4-9-22(18)28-21)15-23-19-5-7-20(8-6-19)25(26)27/h4-9,13-14,16,23H,2-3,10-12,15H2,1H3/t16-/m1/s1
InChIKeyJUSSVZPDQWWYHB-MRXNPFEDSA-N
XLogP4.98
TPSA71.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-4-nitroaniline?
The IUPAC name of N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-4-nitroaniline (CID 11703595) is N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-4-nitroaniline.
What is the SMILES notation for N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-4-nitroaniline?
The canonical SMILES for N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-4-nitroaniline is C[C@@H]1CCCN1CCc1cc2cc(CNc3ccc([N+](=O)[O-])cc3)ccc2o1.
What is the InChIKey of N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-4-nitroaniline?
The InChIKey is JUSSVZPDQWWYHB-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-16-3-2-11-24(16)12-10-21-14-18-13-17(4-9-22(18)28-21)15-23-19-5-7-20(8-6-19)25(26)27/h4-9,13-14,16,23H,2-3,10-12,15H2,1H3/t16-/m1/s1.
What are the key properties of N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-4-nitroaniline?
N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-4-nitroaniline has a molecular weight of 379.46 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-4-nitroaniline is sourced from PubChem (CID 11703595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).