bromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one

C32H47BrN6O2 — CID 159921530

IUPACbromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
SMILESCCBr.CCn1c(=O)n(CC2CCCN(C)C2)c2ccccc21.CN1CCCC(Cn2c(=O)[nH]c3ccccc32)C1
InChIInChI=1S/C16H23N3O.C14H19N3O.C2H5Br/c1-3-18-14-8-4-5-9-15(14)19(16(18)20)12-13-7-6-10-17(2)11-13;1-16-8-4-5-11(9-16)10-17-13-7-3-2-6-12(13)15-14(17)18;1-2-3/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3;2-3,6-7,11H,4-5,8-10H2,1H3,(H,15,18);2H2,1H3
InChIKeyNYLPHKWNDZTQIK-UHFFFAOYSA-N
MW627.67 g/mol
LogP5.24
Rot. Bonds5

About bromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one

bromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one (PubChem CID 159921530) has the molecular formula C32H47BrN6O2 and a molecular weight of 627.67 g/mol. Its IUPAC name is bromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Namebromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
PubChem CID159921530
Molecular FormulaC32H47BrN6O2
Molecular Weight627.67 g/mol
Exact Mass626.29
IUPAC Namebromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
SMILESCCBr.CCn1c(=O)n(CC2CCCN(C)C2)c2ccccc21.CN1CCCC(Cn2c(=O)[nH]c3ccccc32)C1
InChIInChI=1S/C16H23N3O.C14H19N3O.C2H5Br/c1-3-18-14-8-4-5-9-15(14)19(16(18)20)12-13-7-6-10-17(2)11-13;1-16-8-4-5-11(9-16)10-17-13-7-3-2-6-12(13)15-14(17)18;1-2-3/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3;2-3,6-7,11H,4-5,8-10H2,1H3,(H,15,18);2H2,1H3
InChIKeyNYLPHKWNDZTQIK-UHFFFAOYSA-N
XLogP5.24
TPSA71.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.67
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-methyl-3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117207368
3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one
CID 12972134
5-fluoro-3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117208118
3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 57436030
3-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208899
3-(piperidin-4-ylmethyl)-1H-benzimidazol-2-one
CID 15585637
3-[(1-methylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17171444
4-bromo-3-[(1-methylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117208626
3-(oxolan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117206200
3-[[1-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperidin-3-yl]methyl]-1H-benzimidazol-2-one
CID 54026505
1-(cyclobutylmethyl)-3-methylbenzimidazol-2-one
CID 115761324
3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one
CID 117206482

Frequently Asked Questions

What is the IUPAC name of bromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one?
The IUPAC name of bromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one (CID 159921530) is bromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for bromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one?
The canonical SMILES for bromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one is CCBr.CCn1c(=O)n(CC2CCCN(C)C2)c2ccccc21.CN1CCCC(Cn2c(=O)[nH]c3ccccc32)C1.
What is the InChIKey of bromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one?
The InChIKey is NYLPHKWNDZTQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.C14H19N3O.C2H5Br/c1-3-18-14-8-4-5-9-15(14)19(16(18)20)12-13-7-6-10-17(2)11-13;1-16-8-4-5-11(9-16)10-17-13-7-3-2-6-12(13)15-14(17)18;1-2-3/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3;2-3,6-7,11H,4-5,8-10H2,1H3,(H,15,18);2H2,1H3.
What are the key properties of bromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one?
bromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one has a molecular weight of 627.67 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 159921530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).