N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C22H21N3O5 — CID 28674232

IUPACN-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(-c2ccc(CO)o2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O5/c26-14-18-8-10-21(30-18)15-3-6-17(7-4-15)23-22(27)16-5-9-19(20(13-16)25(28)29)24-11-1-2-12-24/h3-10,13,26H,1-2,11-12,14H2,(H,23,27)
InChIKeyWZPYWJHUIYKOTL-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.20
Rot. Bonds6

About N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 28674232) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID28674232
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC NameN-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(-c2ccc(CO)o2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O5/c26-14-18-8-10-21(30-18)15-3-6-17(7-4-15)23-22(27)16-5-9-19(20(13-16)25(28)29)24-11-1-2-12-24/h3-10,13,26H,1-2,11-12,14H2,(H,23,27)
InChIKeyWZPYWJHUIYKOTL-UHFFFAOYSA-N
XLogP4.20
TPSA108.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.20
H-Bond Donors ≤ 52
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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Related Compounds

N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 54858282
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
4-ethoxy-N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitrobenzamide
CID 28673736
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 39862343
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 8795452
N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 108730665
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 2945169

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 28674232) is N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(-c2ccc(CO)o2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is WZPYWJHUIYKOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c26-14-18-8-10-21(30-18)15-3-6-17(7-4-15)23-22(27)16-5-9-19(20(13-16)25(28)29)24-11-1-2-12-24/h3-10,13,26H,1-2,11-12,14H2,(H,23,27).
What are the key properties of N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 407.43 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 28674232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).