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

C20H22N4O3 — CID 11748896

IUPACN-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-nitropyridin-2-amine
SMILESC[C@@H]1CCCN1CCc1cc2cc(Nc3ccc([N+](=O)[O-])cn3)ccc2o1
InChIInChI=1S/C20H22N4O3/c1-14-3-2-9-23(14)10-8-18-12-15-11-16(4-6-19(15)27-18)22-20-7-5-17(13-21-20)24(25)26/h4-7,11-14H,2-3,8-10H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyCLRNGUTYLHJBAW-CQSZACIVSA-N
MW366.42 g/mol
LogP4.51
Rot. Bonds6

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

N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-nitropyridin-2-amine (PubChem CID 11748896) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-nitropyridin-2-amine
PubChem CID11748896
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-nitropyridin-2-amine
SMILESC[C@@H]1CCCN1CCc1cc2cc(Nc3ccc([N+](=O)[O-])cn3)ccc2o1
InChIInChI=1S/C20H22N4O3/c1-14-3-2-9-23(14)10-8-18-12-15-11-16(4-6-19(15)27-18)22-20-7-5-17(13-21-20)24(25)26/h4-7,11-14H,2-3,8-10H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyCLRNGUTYLHJBAW-CQSZACIVSA-N
XLogP4.51
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.51
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]-5-nitropyridin-2-amine?
The IUPAC name of N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-nitropyridin-2-amine (CID 11748896) is N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-nitropyridin-2-amine is C[C@@H]1CCCN1CCc1cc2cc(Nc3ccc([N+](=O)[O-])cn3)ccc2o1.
What is the InChIKey of N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-nitropyridin-2-amine?
The InChIKey is CLRNGUTYLHJBAW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-14-3-2-9-23(14)10-8-18-12-15-11-16(4-6-19(15)27-18)22-20-7-5-17(13-21-20)24(25)26/h4-7,11-14H,2-3,8-10H2,1H3,(H,21,22)/t14-/m1/s1.
What are the key properties of N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-nitropyridin-2-amine?
N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-5-nitropyridin-2-amine has a molecular weight of 366.42 g/mol, XLogP of 4.51, 6 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]-5-nitropyridin-2-amine is sourced from PubChem (CID 11748896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).