3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid

C19H27N5O3 — CID 67845789

IUPAC3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCN(Cc1nc2cc(C(=O)NCCC(=O)O)ccc2n1C)C1CCNCC1
InChIInChI=1S/C19H27N5O3/c1-23(14-5-8-20-9-6-14)12-17-22-15-11-13(3-4-16(15)24(17)2)19(27)21-10-7-18(25)26/h3-4,11,14,20H,5-10,12H2,1-2H3,(H,21,27)(H,25,26)
InChIKeyORKSOUZVXCZSQI-UHFFFAOYSA-N
MW373.46 g/mol
LogP0.96
Rot. Bonds7

About 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid

3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 67845789) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID67845789
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCN(Cc1nc2cc(C(=O)NCCC(=O)O)ccc2n1C)C1CCNCC1
InChIInChI=1S/C19H27N5O3/c1-23(14-5-8-20-9-6-14)12-17-22-15-11-13(3-4-16(15)24(17)2)19(27)21-10-7-18(25)26/h3-4,11,14,20H,5-10,12H2,1-2H3,(H,21,27)(H,25,26)
InChIKeyORKSOUZVXCZSQI-UHFFFAOYSA-N
XLogP0.96
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid (CID 67845789) is 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid is CN(Cc1nc2cc(C(=O)NCCC(=O)O)ccc2n1C)C1CCNCC1.
What is the InChIKey of 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is ORKSOUZVXCZSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-23(14-5-8-20-9-6-14)12-17-22-15-11-13(3-4-16(15)24(17)2)19(27)21-10-7-18(25)26/h3-4,11,14,20H,5-10,12H2,1-2H3,(H,21,27)(H,25,26).
What are the key properties of 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid?
3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 373.46 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-2-[[methyl(piperidin-4-yl)amino]methyl]benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67845789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).