2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole

C24H30ClN5 — CID 59568353

IUPAC2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole
SMILESCN1CCCN(C2CCN(c3ccc(Cl)c(-c4nc5ccccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C24H30ClN5/c1-28-11-4-12-29(16-15-28)18-9-13-30(14-10-18)19-7-8-21(25)20(17-19)24-26-22-5-2-3-6-23(22)27-24/h2-3,5-8,17-18H,4,9-16H2,1H3,(H,26,27)
InChIKeyJCVOWAUXRISPCM-UHFFFAOYSA-N
MW423.99 g/mol
LogP4.49
Rot. Bonds3

About 2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole

2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole (PubChem CID 59568353) has the molecular formula C24H30ClN5 and a molecular weight of 423.99 g/mol. Its IUPAC name is 2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole
PubChem CID59568353
Molecular FormulaC24H30ClN5
Molecular Weight423.99 g/mol
Exact Mass423.22
IUPAC Name2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole
SMILESCN1CCCN(C2CCN(c3ccc(Cl)c(-c4nc5ccccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C24H30ClN5/c1-28-11-4-12-29(16-15-28)18-9-13-30(14-10-18)19-7-8-21(25)20(17-19)24-26-22-5-2-3-6-23(22)27-24/h2-3,5-8,17-18H,4,9-16H2,1H3,(H,26,27)
InChIKeyJCVOWAUXRISPCM-UHFFFAOYSA-N
XLogP4.49
TPSA38.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-chloro-5-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-1H-benzimidazole
CID 141305852
[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 67099298
1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane
CID 143816258
[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 59568281
[1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 67099208
2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone
CID 59568272
azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone
CID 59568258
2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 59568220
tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate
CID 59568356
[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 67099396
1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-N-[3-(dimethylamino)propyl]-N-methylpiperidine-3-carboxamide
CID 77225710
3-[4-[4-(1H-benzimidazol-2-yl)-5-chloro-2-pyridinyl]piperazin-1-yl]thiolane 1-oxide
CID 123872023

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole (CID 59568353) is 2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole is CN1CCCN(C2CCN(c3ccc(Cl)c(-c4nc5ccccc5[nH]4)c3)CC2)CC1.
What is the InChIKey of 2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole?
The InChIKey is JCVOWAUXRISPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5/c1-28-11-4-12-29(16-15-28)18-9-13-30(14-10-18)19-7-8-21(25)20(17-19)24-26-22-5-2-3-6-23(22)27-24/h2-3,5-8,17-18H,4,9-16H2,1H3,(H,26,27).
What are the key properties of 2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole?
2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole has a molecular weight of 423.99 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole is sourced from PubChem (CID 59568353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).