N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-3-nitropyridin-2-amine

C20H22N4O3 — CID 11588680

IUPACN-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-3-nitropyridin-2-amine
SMILESC[C@@H]1CCCN1CCc1cc2cc(Nc3ncccc3[N+](=O)[O-])ccc2o1
InChIInChI=1S/C20H22N4O3/c1-14-4-3-10-23(14)11-8-17-13-15-12-16(6-7-19(15)27-17)22-20-18(24(25)26)5-2-9-21-20/h2,5-7,9,12-14H,3-4,8,10-11H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyOTJGDICFOHRMDU-CQSZACIVSA-N
MW366.42 g/mol
LogP4.51
Rot. Bonds6

About N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-3-nitropyridin-2-amine

N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-3-nitropyridin-2-amine (PubChem CID 11588680) 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]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-3-nitropyridin-2-amine
PubChem CID11588680
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-3-nitropyridin-2-amine
SMILESC[C@@H]1CCCN1CCc1cc2cc(Nc3ncccc3[N+](=O)[O-])ccc2o1
InChIInChI=1S/C20H22N4O3/c1-14-4-3-10-23(14)11-8-17-13-15-12-16(6-7-19(15)27-17)22-20-18(24(25)26)5-2-9-21-20/h2,5-7,9,12-14H,3-4,8,10-11H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyOTJGDICFOHRMDU-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]-3-nitropyridin-2-amine?
The IUPAC name of N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-3-nitropyridin-2-amine (CID 11588680) is N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-3-nitropyridin-2-amine is C[C@@H]1CCCN1CCc1cc2cc(Nc3ncccc3[N+](=O)[O-])ccc2o1.
What is the InChIKey of N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-3-nitropyridin-2-amine?
The InChIKey is OTJGDICFOHRMDU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-14-4-3-10-23(14)11-8-17-13-15-12-16(6-7-19(15)27-17)22-20-18(24(25)26)5-2-9-21-20/h2,5-7,9,12-14H,3-4,8,10-11H2,1H3,(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]-3-nitropyridin-2-amine?
N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-3-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]-3-nitropyridin-2-amine is sourced from PubChem (CID 11588680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).