3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzamide

C21H20Cl2N4O2 — CID 10252153

IUPAC3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzamide
SMILESCC1CCCN1C(=O)c1ccc(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)cc1Cl
InChIInChI=1S/C21H20Cl2N4O2/c1-12-3-2-8-27(12)21(29)15-6-4-13(9-16(15)23)20(28)24-11-19-25-17-7-5-14(22)10-18(17)26-19/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,24,28)(H,25,26)
InChIKeyGFTHILYTNJCIFJ-UHFFFAOYSA-N
MW431.32 g/mol
LogP4.42
Rot. Bonds4

About 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzamide

3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzamide (PubChem CID 10252153) has the molecular formula C21H20Cl2N4O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzamide
PubChem CID10252153
Molecular FormulaC21H20Cl2N4O2
Molecular Weight431.32 g/mol
Exact Mass430.10
IUPAC Name3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzamide
SMILESCC1CCCN1C(=O)c1ccc(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)cc1Cl
InChIInChI=1S/C21H20Cl2N4O2/c1-12-3-2-8-27(12)21(29)15-6-4-13(9-16(15)23)20(28)24-11-19-25-17-7-5-14(22)10-18(17)26-19/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,24,28)(H,25,26)
InChIKeyGFTHILYTNJCIFJ-UHFFFAOYSA-N
XLogP4.42
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide
CID 10434419
3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide
CID 89270175
[2-chloro-4-[1-[(6-iodo-1H-benzimidazol-2-yl)methylamino]ethenyl]phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 67553132
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]oxane-2-carboxamide
CID 118795559
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
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
(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
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide
CID 59655213
benzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate
CID 59655152
3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(diethylamino)propyl]piperidine-1-carbonyl]benzamide
CID 59655317
3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[1-(ethylamino)pentyl]piperidine-1-carbonyl]benzamide
CID 69309834

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzamide?
The IUPAC name of 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzamide (CID 10252153) is 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzamide?
The canonical SMILES for 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzamide is CC1CCCN1C(=O)c1ccc(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzamide?
The InChIKey is GFTHILYTNJCIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2/c1-12-3-2-8-27(12)21(29)15-6-4-13(9-16(15)23)20(28)24-11-19-25-17-7-5-14(22)10-18(17)26-19/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,24,28)(H,25,26).
What are the key properties of 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzamide?
3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzamide has a molecular weight of 431.32 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-(2-methylpyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 10252153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).