3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide

C22H22Cl2N4O4 — CID 89270175

IUPAC3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide
SMILESCC(NC(=O)c1ccc(C(=O)N2CCCC2COO)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H22Cl2N4O4/c1-12(20-26-18-7-5-14(23)10-19(18)27-20)25-21(29)13-4-6-16(17(24)9-13)22(30)28-8-2-3-15(28)11-32-31/h4-7,9-10,12,15,31H,2-3,8,11H2,1H3,(H,25,29)(H,26,27)
InChIKeyPULZEYJWXXFRTL-UHFFFAOYSA-N
MW477.35 g/mol
LogP4.45
Rot. Bonds6

About 3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide

3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 89270175) has the molecular formula C22H22Cl2N4O4 and a molecular weight of 477.35 g/mol. Its IUPAC name is 3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide
PubChem CID89270175
Molecular FormulaC22H22Cl2N4O4
Molecular Weight477.35 g/mol
Exact Mass476.10
IUPAC Name3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide
SMILESCC(NC(=O)c1ccc(C(=O)N2CCCC2COO)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H22Cl2N4O4/c1-12(20-26-18-7-5-14(23)10-19(18)27-20)25-21(29)13-4-6-16(17(24)9-13)22(30)28-8-2-3-15(28)11-32-31/h4-7,9-10,12,15,31H,2-3,8,11H2,1H3,(H,25,29)(H,26,27)
InChIKeyPULZEYJWXXFRTL-UHFFFAOYSA-N
XLogP4.45
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide
CID 59655302
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide
CID 59655135
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide
CID 59655213
tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate
CID 59655103
3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(diethylamino)propyl]piperidine-1-carbonyl]benzamide
CID 59655317
(2S)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-[[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidine-2-carboxamide
CID 69315326
benzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate
CID 59655152
2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid
CID 69309783
3-amino-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]benzamide
CID 142911617
3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[1-(ethylamino)pentyl]piperidine-1-carbonyl]benzamide
CID 69309834
3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide
CID 10434419
ethyl 2-[1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]-3-oxopiperazin-2-yl]acetate
CID 59655284

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide?
The IUPAC name of 3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide (CID 89270175) is 3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide.
What is the SMILES notation for 3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide?
The canonical SMILES for 3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide is CC(NC(=O)c1ccc(C(=O)N2CCCC2COO)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide?
The InChIKey is PULZEYJWXXFRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O4/c1-12(20-26-18-7-5-14(23)10-19(18)27-20)25-21(29)13-4-6-16(17(24)9-13)22(30)28-8-2-3-15(28)11-32-31/h4-7,9-10,12,15,31H,2-3,8,11H2,1H3,(H,25,29)(H,26,27).
What are the key properties of 3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide?
3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 477.35 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 89270175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).