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

C24H27Cl2N5O2 — CID 59655135

IUPAC3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(C(=O)N2CCCC2CN(C)C)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C24H27Cl2N5O2/c1-14(22-28-20-9-7-16(25)12-21(20)29-22)27-23(32)15-6-8-18(19(26)11-15)24(33)31-10-4-5-17(31)13-30(2)3/h6-9,11-12,14,17H,4-5,10,13H2,1-3H3,(H,27,32)(H,28,29)/t14-,17?/m0/s1
InChIKeySXTNPLXWLVAKFM-MBIQTGHCSA-N
MW488.42 g/mol
LogP4.53
Rot. Bonds6

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

3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide (PubChem CID 59655135) has the molecular formula C24H27Cl2N5O2 and a molecular weight of 488.42 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide
PubChem CID59655135
Molecular FormulaC24H27Cl2N5O2
Molecular Weight488.42 g/mol
Exact Mass487.15
IUPAC Name3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(C(=O)N2CCCC2CN(C)C)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C24H27Cl2N5O2/c1-14(22-28-20-9-7-16(25)12-21(20)29-22)27-23(32)15-6-8-18(19(26)11-15)24(33)31-10-4-5-17(31)13-30(2)3/h6-9,11-12,14,17H,4-5,10,13H2,1-3H3,(H,27,32)(H,28,29)/t14-,17?/m0/s1
InChIKeySXTNPLXWLVAKFM-MBIQTGHCSA-N
XLogP4.53
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide
CID 89270175
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide
CID 59655213
3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(diethylamino)propyl]piperidine-1-carbonyl]benzamide
CID 59655317
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
2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid
CID 69309783
benzyl 1-[2-chloro-4-[1-(6-chloro-1H-benzimidazol-2-yl)ethylcarbamoyl]benzoyl]pyrrolidine-2-carboxylate
CID 59655152
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
2-chloro-4-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-N-ethylbenzene-1,4-dicarboxamide
CID 71096341
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-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide?
The IUPAC name of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide (CID 59655135) is 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide is C[C@H](NC(=O)c1ccc(C(=O)N2CCCC2CN(C)C)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide?
The InChIKey is SXTNPLXWLVAKFM-MBIQTGHCSA-N. The full InChI is InChI=1S/C24H27Cl2N5O2/c1-14(22-28-20-9-7-16(25)12-21(20)29-22)27-23(32)15-6-8-18(19(26)11-15)24(33)31-10-4-5-17(31)13-30(2)3/h6-9,11-12,14,17H,4-5,10,13H2,1-3H3,(H,27,32)(H,28,29)/t14-,17?/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide?
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide has a molecular weight of 488.42 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 59655135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).