2-(dibenzylamino)-2-(2-methylpropyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

C31H36N4O3 — CID 67178160

IUPAC2-(dibenzylamino)-2-(2-methylpropyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
SMILESCC(C)CC1(N(Cc2ccccc2)Cc2ccccc2)CC(n2c(=O)[nH]c3ccccc32)CCN1C(=O)O
InChIInChI=1S/C31H36N4O3/c1-23(2)19-31(33(21-24-11-5-3-6-12-24)22-25-13-7-4-8-14-25)20-26(17-18-34(31)30(37)38)35-28-16-10-9-15-27(28)32-29(35)36/h3-16,23,26H,17-22H2,1-2H3,(H,32,36)(H,37,38)
InChIKeyXIOBCHDWXRWBBG-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.09
Rot. Bonds8

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

2-(dibenzylamino)-2-(2-methylpropyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 67178160) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-(dibenzylamino)-2-(2-methylpropyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(dibenzylamino)-2-(2-methylpropyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
PubChem CID67178160
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name2-(dibenzylamino)-2-(2-methylpropyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid
SMILESCC(C)CC1(N(Cc2ccccc2)Cc2ccccc2)CC(n2c(=O)[nH]c3ccccc32)CCN1C(=O)O
InChIInChI=1S/C31H36N4O3/c1-23(2)19-31(33(21-24-11-5-3-6-12-24)22-25-13-7-4-8-14-25)20-26(17-18-34(31)30(37)38)35-28-16-10-9-15-27(28)32-29(35)36/h3-16,23,26H,17-22H2,1-2H3,(H,32,36)(H,37,38)
InChIKeyXIOBCHDWXRWBBG-UHFFFAOYSA-N
XLogP6.09
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dibenzylamino)-2-(2-methylpropyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 2-(dibenzylamino)-2-(2-methylpropyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid (CID 67178160) is 2-(dibenzylamino)-2-(2-methylpropyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-(dibenzylamino)-2-(2-methylpropyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-(dibenzylamino)-2-(2-methylpropyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is CC(C)CC1(N(Cc2ccccc2)Cc2ccccc2)CC(n2c(=O)[nH]c3ccccc32)CCN1C(=O)O.
What is the InChIKey of 2-(dibenzylamino)-2-(2-methylpropyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
The InChIKey is XIOBCHDWXRWBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-23(2)19-31(33(21-24-11-5-3-6-12-24)22-25-13-7-4-8-14-25)20-26(17-18-34(31)30(37)38)35-28-16-10-9-15-27(28)32-29(35)36/h3-16,23,26H,17-22H2,1-2H3,(H,32,36)(H,37,38).
What are the key properties of 2-(dibenzylamino)-2-(2-methylpropyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid?
2-(dibenzylamino)-2-(2-methylpropyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 512.65 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzylamino)-2-(2-methylpropyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67178160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).