[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone

C20H20N4O4 — CID 25388757

IUPAC[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O4/c1-2-28-18-10-9-13(12-17(18)24(26)27)20(25)23-11-5-8-16(23)19-21-14-6-3-4-7-15(14)22-19/h3-4,6-7,9-10,12,16H,2,5,8,11H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyWSZUNOMLKCYSEX-INIZCTEOSA-N
MW380.40 g/mol
LogP3.85
Rot. Bonds5

About [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone

[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone (PubChem CID 25388757) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
PubChem CID25388757
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O4/c1-2-28-18-10-9-13(12-17(18)24(26)27)20(25)23-11-5-8-16(23)19-21-14-6-3-4-7-15(14)22-19/h3-4,6-7,9-10,12,16H,2,5,8,11H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyWSZUNOMLKCYSEX-INIZCTEOSA-N
XLogP3.85
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
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

[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 25388924
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 55453365
4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 25346217
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 25405008
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 46952277
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-pyridinyl]methanone
CID 97220495
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51331975
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone
CID 25388696
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 46637064
N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 51269960
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 51269941
[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 95807248

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone?
The IUPAC name of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone (CID 25388757) is [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone.
What is the SMILES notation for [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone?
The canonical SMILES for [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone is CCOc1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone?
The InChIKey is WSZUNOMLKCYSEX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-2-28-18-10-9-13(12-17(18)24(26)27)20(25)23-11-5-8-16(23)19-21-14-6-3-4-7-15(14)22-19/h3-4,6-7,9-10,12,16H,2,5,8,11H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone?
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone has a molecular weight of 380.40 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone is sourced from PubChem (CID 25388757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).