1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone

C19H28N4O2 — CID 169412311

IUPAC1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
SMILESCc1nc2ccc(CC(=O)N3C[C@@H](CO)CC[C@@H](N(C)C)C3)cc2[nH]1
InChIInChI=1S/C19H28N4O2/c1-13-20-17-7-5-14(8-18(17)21-13)9-19(25)23-10-15(12-24)4-6-16(11-23)22(2)3/h5,7-8,15-16,24H,4,6,9-12H2,1-3H3,(H,20,21)/t15-,16+/m0/s1
InChIKeyNKMRBVPSDAFHEI-JKSUJKDBSA-N
MW344.46 g/mol
LogP1.57
Rot. Bonds4

About 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone

1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone (PubChem CID 169412311) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
PubChem CID169412311
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
SMILESCc1nc2ccc(CC(=O)N3C[C@@H](CO)CC[C@@H](N(C)C)C3)cc2[nH]1
InChIInChI=1S/C19H28N4O2/c1-13-20-17-7-5-14(8-18(17)21-13)9-19(25)23-10-15(12-24)4-6-16(11-23)22(2)3/h5,7-8,15-16,24H,4,6,9-12H2,1-3H3,(H,20,21)/t15-,16+/m0/s1
InChIKeyNKMRBVPSDAFHEI-JKSUJKDBSA-N
XLogP1.57
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone;dihydrochloride
CID 154907116
2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone
CID 169422033
2-(2-methyl-3H-benzimidazol-5-yl)-1-pyrrolidin-1-ylethanone
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1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 56744296
2,2-dimethyl-1-[4-[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110801573
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 74234087
N',N'-dimethyl-2-(2-methyl-3H-benzimidazol-5-yl)acetohydrazide
CID 116847491
2-(2-methyl-3H-benzimidazol-5-yl)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 110814291
1-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 118774997
2-(4-fluorophenyl)-1-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]ethanone
CID 110643384
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]cyclohexan-1-amine
CID 116926269
[methyl-[(2-methyl-3H-benzimidazol-5-yl)methyl]amino]methanol
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone?
The IUPAC name of 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone (CID 169412311) is 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone.
What is the SMILES notation for 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone?
The canonical SMILES for 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone is Cc1nc2ccc(CC(=O)N3C[C@@H](CO)CC[C@@H](N(C)C)C3)cc2[nH]1.
What is the InChIKey of 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone?
The InChIKey is NKMRBVPSDAFHEI-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-13-20-17-7-5-14(8-18(17)21-13)9-19(25)23-10-15(12-24)4-6-16(11-23)22(2)3/h5,7-8,15-16,24H,4,6,9-12H2,1-3H3,(H,20,21)/t15-,16+/m0/s1.
What are the key properties of 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone?
1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone has a molecular weight of 344.46 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-2-(2-methyl-3H-benzimidazol-5-yl)ethanone is sourced from PubChem (CID 169412311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).