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

C21H23N5O5 — CID 11539128

IUPACN-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-3,5-dinitropyridin-2-amine
SMILESC[C@@H]1CCCN1CCc1cc2cc(CNc3ncc([N+](=O)[O-])cc3[N+](=O)[O-])ccc2o1
InChIInChI=1S/C21H23N5O5/c1-14-3-2-7-24(14)8-6-18-10-16-9-15(4-5-20(16)31-18)12-22-21-19(26(29)30)11-17(13-23-21)25(27)28/h4-5,9-11,13-14H,2-3,6-8,12H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyXUJDKFIEXNZSEL-CQSZACIVSA-N
MW425.45 g/mol
LogP4.28
Rot. Bonds8

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

N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-3,5-dinitropyridin-2-amine (PubChem CID 11539128) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-3,5-dinitropyridin-2-amine.

Molecular Properties

Compound NameN-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-3,5-dinitropyridin-2-amine
PubChem CID11539128
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC NameN-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-3,5-dinitropyridin-2-amine
SMILESC[C@@H]1CCCN1CCc1cc2cc(CNc3ncc([N+](=O)[O-])cc3[N+](=O)[O-])ccc2o1
InChIInChI=1S/C21H23N5O5/c1-14-3-2-7-24(14)8-6-18-10-16-9-15(4-5-20(16)31-18)12-22-21-19(26(29)30)11-17(13-23-21)25(27)28/h4-5,9-11,13-14H,2-3,6-8,12H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyXUJDKFIEXNZSEL-CQSZACIVSA-N
XLogP4.28
TPSA127.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-3,5-dinitropyridin-2-amine?
The IUPAC name of N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-3,5-dinitropyridin-2-amine (CID 11539128) is N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-3,5-dinitropyridin-2-amine.
What is the SMILES notation for N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-3,5-dinitropyridin-2-amine?
The canonical SMILES for N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-3,5-dinitropyridin-2-amine is C[C@@H]1CCCN1CCc1cc2cc(CNc3ncc([N+](=O)[O-])cc3[N+](=O)[O-])ccc2o1.
What is the InChIKey of N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-3,5-dinitropyridin-2-amine?
The InChIKey is XUJDKFIEXNZSEL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-14-3-2-7-24(14)8-6-18-10-16-9-15(4-5-20(16)31-18)12-22-21-19(26(29)30)11-17(13-23-21)25(27)28/h4-5,9-11,13-14H,2-3,6-8,12H2,1H3,(H,22,23)/t14-/m1/s1.
What are the key properties of N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-3,5-dinitropyridin-2-amine?
N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]-3,5-dinitropyridin-2-amine has a molecular weight of 425.45 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-3,5-dinitropyridin-2-amine is sourced from PubChem (CID 11539128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).