2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

C31H36N4O3 — CID 67182111

IUPAC2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
SMILESCC(CCC1CC(n2c(=O)[nH]c3ccccc32)CCN1C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H36N4O3/c1-23(33(21-24-10-4-2-5-11-24)22-25-12-6-3-7-13-25)16-17-26-20-27(18-19-34(26)31(37)38)35-29-15-9-8-14-28(29)32-30(35)36/h2-15,23,26-27H,16-22H2,1H3,(H,32,36)(H,37,38)
InChIKeyXVUFULFXCRBUAK-UHFFFAOYSA-N
MW512.65 g/mol
LogP5.88
Rot. Bonds9

About 2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 67182111) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
PubChem CID67182111
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
SMILESCC(CCC1CC(n2c(=O)[nH]c3ccccc32)CCN1C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H36N4O3/c1-23(33(21-24-10-4-2-5-11-24)22-25-12-6-3-7-13-25)16-17-26-20-27(18-19-34(26)31(37)38)35-29-15-9-8-14-28(29)32-30(35)36/h2-15,23,26-27H,16-22H2,1H3,(H,32,36)(H,37,38)
InChIKeyXVUFULFXCRBUAK-UHFFFAOYSA-N
XLogP5.88
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (CID 67182111) is 2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is CC(CCC1CC(n2c(=O)[nH]c3ccccc32)CCN1C(=O)O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The InChIKey is XVUFULFXCRBUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-23(33(21-24-10-4-2-5-11-24)22-25-12-6-3-7-13-25)16-17-26-20-27(18-19-34(26)31(37)38)35-29-15-9-8-14-28(29)32-30(35)36/h2-15,23,26-27H,16-22H2,1H3,(H,32,36)(H,37,38).
What are the key properties of 2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 512.65 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dibenzylamino)butyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67182111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).