N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-5-nitropyridin-2-amine

C21H24N4O3 — CID 11617839

IUPACN-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-5-nitropyridin-2-amine
SMILESC[C@@H]1CCCN1CCc1cc2cc(CNc3ccc([N+](=O)[O-])cn3)ccc2o1
InChIInChI=1S/C21H24N4O3/c1-15-3-2-9-24(15)10-8-19-12-17-11-16(4-6-20(17)28-19)13-22-21-7-5-18(14-23-21)25(26)27/h4-7,11-12,14-15H,2-3,8-10,13H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyTXOSDVWTUXHGDQ-OAHLLOKOSA-N
MW380.45 g/mol
LogP4.37
Rot. Bonds7

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

N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-5-nitropyridin-2-amine (PubChem CID 11617839) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-5-nitropyridin-2-amine
PubChem CID11617839
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-5-nitropyridin-2-amine
SMILESC[C@@H]1CCCN1CCc1cc2cc(CNc3ccc([N+](=O)[O-])cn3)ccc2o1
InChIInChI=1S/C21H24N4O3/c1-15-3-2-9-24(15)10-8-19-12-17-11-16(4-6-20(17)28-19)13-22-21-7-5-18(14-23-21)25(26)27/h4-7,11-12,14-15H,2-3,8-10,13H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyTXOSDVWTUXHGDQ-OAHLLOKOSA-N
XLogP4.37
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-5-nitropyridin-2-amine (CID 11617839) is N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-5-nitropyridin-2-amine is C[C@@H]1CCCN1CCc1cc2cc(CNc3ccc([N+](=O)[O-])cn3)ccc2o1.
What is the InChIKey of N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-5-nitropyridin-2-amine?
The InChIKey is TXOSDVWTUXHGDQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-15-3-2-9-24(15)10-8-19-12-17-11-16(4-6-20(17)28-19)13-22-21-7-5-18(14-23-21)25(26)27/h4-7,11-12,14-15H,2-3,8-10,13H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-5-nitropyridin-2-amine?
N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-5-nitropyridin-2-amine has a molecular weight of 380.45 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-5-nitropyridin-2-amine is sourced from PubChem (CID 11617839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).