3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide

C21H26ClN5O2 — CID 110163741

IUPAC3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide
SMILESCc1nccn1[C@@H]1CCC[C@@H](N(C)C(=O)CCc2nc3ccc(Cl)cc3[nH]2)[C@H]1O
InChIInChI=1S/C21H26ClN5O2/c1-13-23-10-11-27(13)18-5-3-4-17(21(18)29)26(2)20(28)9-8-19-24-15-7-6-14(22)12-16(15)25-19/h6-7,10-12,17-18,21,29H,3-5,8-9H2,1-2H3,(H,24,25)/t17-,18-,21-/m1/s1
InChIKeyHHOHOSJCJHYPPA-DBXWQHBBSA-N
MW415.93 g/mol
LogP3.27
Rot. Bonds5

About 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide

3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide (PubChem CID 110163741) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide
PubChem CID110163741
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide
SMILESCc1nccn1[C@@H]1CCC[C@@H](N(C)C(=O)CCc2nc3ccc(Cl)cc3[nH]2)[C@H]1O
InChIInChI=1S/C21H26ClN5O2/c1-13-23-10-11-27(13)18-5-3-4-17(21(18)29)26(2)20(28)9-8-19-24-15-7-6-14(22)12-16(15)25-19/h6-7,10-12,17-18,21,29H,3-5,8-9H2,1-2H3,(H,24,25)/t17-,18-,21-/m1/s1
InChIKeyHHOHOSJCJHYPPA-DBXWQHBBSA-N
XLogP3.27
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide
CID 110163748
N-[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclohexyl]-3-(6-chloro-1H-benzimidazol-2-yl)propanamide
CID 155989856
2-[1H-benzimidazol-2-ylmethyl(methyl)amino]-N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]acetamide
CID 110163696
(1R,2R,6R)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl-methylamino]-6-(2-methylimidazol-1-yl)cyclohexan-1-ol
CID 110148176
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methyl-3-[(2S)-1-methylpiperidin-2-yl]propanamide
CID 97197890
2-(6-chloro-1H-benzimidazol-2-yl)-N,N-dimethylethanamine
CID 64725128
3-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl)methyl]-N-methylpropanamide
CID 155989889
3-(4,6-dimethyl-1H-benzimidazol-2-yl)-N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]propanamide
CID 110163679
N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclopentyl]-N-methyl-4-(2-propan-2-ylbenzimidazol-1-yl)butanamide
CID 110163718
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methyl-4-piperidin-1-ylbutanamide
CID 72932463
(3S)-1-[2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 95220506
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-methylacetamide
CID 124752699

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide?
The IUPAC name of 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide (CID 110163741) is 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide.
What is the SMILES notation for 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide?
The canonical SMILES for 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide is Cc1nccn1[C@@H]1CCC[C@@H](N(C)C(=O)CCc2nc3ccc(Cl)cc3[nH]2)[C@H]1O.
What is the InChIKey of 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide?
The InChIKey is HHOHOSJCJHYPPA-DBXWQHBBSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c1-13-23-10-11-27(13)18-5-3-4-17(21(18)29)26(2)20(28)9-8-19-24-15-7-6-14(22)12-16(15)25-19/h6-7,10-12,17-18,21,29H,3-5,8-9H2,1-2H3,(H,24,25)/t17-,18-,21-/m1/s1.
What are the key properties of 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide?
3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide has a molecular weight of 415.93 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-N-methylpropanamide is sourced from PubChem (CID 110163741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).