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

C23H23N3O5 — CID 28674601

IUPACN-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)ccc1-c1ccc(CO)o1
InChIInChI=1S/C23H23N3O5/c1-15-12-16(4-7-19(15)22-9-6-18(14-27)31-22)24-23(28)20-13-17(26(29)30)5-8-21(20)25-10-2-3-11-25/h4-9,12-13,27H,2-3,10-11,14H2,1H3,(H,24,28)
InChIKeyCLSIJRAUNHLFNB-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.51
Rot. Bonds6

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

N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide (PubChem CID 28674601) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
PubChem CID28674601
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC NameN-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)ccc1-c1ccc(CO)o1
InChIInChI=1S/C23H23N3O5/c1-15-12-16(4-7-19(15)22-9-6-18(14-27)31-22)24-23(28)20-13-17(26(29)30)5-8-21(20)25-10-2-3-11-25/h4-9,12-13,27H,2-3,10-11,14H2,1H3,(H,24,28)
InChIKeyCLSIJRAUNHLFNB-UHFFFAOYSA-N
XLogP4.51
TPSA108.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 28674406
N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39753269
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 28674491
N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 28688283
2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068527
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55817771
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 28674232

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide (CID 28674601) is N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide is Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)ccc1-c1ccc(CO)o1.
What is the InChIKey of N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
The InChIKey is CLSIJRAUNHLFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-15-12-16(4-7-19(15)22-9-6-18(14-27)31-22)24-23(28)20-13-17(26(29)30)5-8-21(20)25-10-2-3-11-25/h4-9,12-13,27H,2-3,10-11,14H2,1H3,(H,24,28).
What are the key properties of N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide?
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide has a molecular weight of 421.45 g/mol, XLogP of 4.51, 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]-3-methylphenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 28674601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).