3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide

C23H26N4O5 — CID 46542037

IUPAC3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H26N4O5/c28-22(16-9-10-20(21(14-16)27(30)31)26-11-3-4-12-26)25-19-8-2-1-7-18(19)23(29)24-15-17-6-5-13-32-17/h1-2,7-10,14,17H,3-6,11-13,15H2,(H,24,29)(H,25,28)
InChIKeyMKJPZECHQZQTII-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.36
Rot. Bonds7

About 3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide

3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 46542037) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
PubChem CID46542037
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H26N4O5/c28-22(16-9-10-20(21(14-16)27(30)31)26-11-3-4-12-26)25-19-8-2-1-7-18(19)23(29)24-15-17-6-5-13-32-17/h1-2,7-10,14,17H,3-6,11-13,15H2,(H,24,29)(H,25,28)
InChIKeyMKJPZECHQZQTII-UHFFFAOYSA-N
XLogP3.36
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.36
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

3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 15995929
4-morpholin-4-yl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378817
2-[(2-nitrobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42426628
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
4-(azepan-1-yl)-N-(2-carbamoylphenyl)-3-nitrobenzamide
CID 27687727
2-[(4-fluorobenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7378690
N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 43006687
N-(2-cyclopentylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510249
N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46542044
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
2-[[4-(azepan-1-ylmethyl)benzoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 38100664
3-benzamido-4-methyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17226585

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide (CID 46542037) is 3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is MKJPZECHQZQTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c28-22(16-9-10-20(21(14-16)27(30)31)26-11-3-4-12-26)25-19-8-2-1-7-18(19)23(29)24-15-17-6-5-13-32-17/h1-2,7-10,14,17H,3-6,11-13,15H2,(H,24,29)(H,25,28).
What are the key properties of 3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide?
3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 438.48 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 46542037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).