N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

C23H23N3O4 — CID 37429795

IUPACN-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C23H23N3O4/c27-23(19-10-11-21(22(15-19)26(28)29)24-12-4-5-13-24)25(17-20-9-6-14-30-20)16-18-7-2-1-3-8-18/h1-3,6-11,14-15H,4-5,12-13,16-17H2
InChIKeyJXIUDYKSRSSTHE-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.63
Rot. Bonds7

About N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide

N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 37429795) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID37429795
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC NameN-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C23H23N3O4/c27-23(19-10-11-21(22(15-19)26(28)29)24-12-4-5-13-24)25(17-20-9-6-14-30-20)16-18-7-2-1-3-8-18/h1-3,6-11,14-15H,4-5,12-13,16-17H2
InChIKeyJXIUDYKSRSSTHE-UHFFFAOYSA-N
XLogP4.63
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[benzyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]acetic acid
CID 119196821
N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 37428479
N-benzyl-N-(furan-2-ylmethyl)-4-methoxy-3-nitrobenzamide
CID 34907145
N-(furan-2-ylmethyl)-4-(4-methylpiperidin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 25479546
N-benzyl-N-(furan-2-ylmethyl)-2-nitrobenzamide
CID 18830831
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
3-(azepan-1-ylsulfonyl)-N-benzyl-N-(furan-2-ylmethyl)benzamide
CID 37429700
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781990
N-[(3-fluorophenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27827297
N-benzyl-3-chloro-N-(furan-2-ylmethyl)benzamide
CID 772869
N-benzyl-4-tert-butyl-N-(furan-2-ylmethyl)benzamide
CID 4518197

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 37429795) is N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N(Cc1ccccc1)Cc1ccco1.
What is the InChIKey of N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is JXIUDYKSRSSTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-23(19-10-11-21(22(15-19)26(28)29)24-12-4-5-13-24)25(17-20-9-6-14-30-20)16-18-7-2-1-3-8-18/h1-3,6-11,14-15H,4-5,12-13,16-17H2.
What are the key properties of N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 405.45 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 37429795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).