3-methyl-4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1-piperidin-2-ylbenzimidazol-2-one

C21H33N5O — CID 150600173

IUPAC3-methyl-4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1-piperidin-2-ylbenzimidazol-2-one
SMILESCNCC1CCN(Cc2cccc3c2n(C)c(=O)n3C2CCCCN2)CC1
InChIInChI=1S/C21H33N5O/c1-22-14-16-9-12-25(13-10-16)15-17-6-5-7-18-20(17)24(2)21(27)26(18)19-8-3-4-11-23-19/h5-7,16,19,22-23H,3-4,8-15H2,1-2H3
InChIKeyIRRYWEPBJJPLMV-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.04
Rot. Bonds5

About 3-methyl-4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1-piperidin-2-ylbenzimidazol-2-one

3-methyl-4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1-piperidin-2-ylbenzimidazol-2-one (PubChem CID 150600173) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 3-methyl-4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1-piperidin-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name3-methyl-4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1-piperidin-2-ylbenzimidazol-2-one
PubChem CID150600173
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name3-methyl-4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1-piperidin-2-ylbenzimidazol-2-one
SMILESCNCC1CCN(Cc2cccc3c2n(C)c(=O)n3C2CCCCN2)CC1
InChIInChI=1S/C21H33N5O/c1-22-14-16-9-12-25(13-10-16)15-17-6-5-7-18-20(17)24(2)21(27)26(18)19-8-3-4-11-23-19/h5-7,16,19,22-23H,3-4,8-15H2,1-2H3
InChIKeyIRRYWEPBJJPLMV-UHFFFAOYSA-N
XLogP2.04
TPSA54.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1-piperidin-2-ylbenzimidazol-2-one?
The IUPAC name of 3-methyl-4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1-piperidin-2-ylbenzimidazol-2-one (CID 150600173) is 3-methyl-4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1-piperidin-2-ylbenzimidazol-2-one.
What is the SMILES notation for 3-methyl-4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1-piperidin-2-ylbenzimidazol-2-one?
The canonical SMILES for 3-methyl-4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1-piperidin-2-ylbenzimidazol-2-one is CNCC1CCN(Cc2cccc3c2n(C)c(=O)n3C2CCCCN2)CC1.
What is the InChIKey of 3-methyl-4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1-piperidin-2-ylbenzimidazol-2-one?
The InChIKey is IRRYWEPBJJPLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-22-14-16-9-12-25(13-10-16)15-17-6-5-7-18-20(17)24(2)21(27)26(18)19-8-3-4-11-23-19/h5-7,16,19,22-23H,3-4,8-15H2,1-2H3.
What are the key properties of 3-methyl-4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1-piperidin-2-ylbenzimidazol-2-one?
3-methyl-4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1-piperidin-2-ylbenzimidazol-2-one has a molecular weight of 371.53 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-1-piperidin-2-ylbenzimidazol-2-one is sourced from PubChem (CID 150600173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).