benzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate

C32H40N2O2 — CID 24754448

IUPACbenzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate
SMILESO=C(OCc1ccccc1)[C@H](CCCCN1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H40N2O2/c35-32(36-27-30-19-9-3-10-20-30)31(21-11-14-24-33-22-12-4-13-23-33)34(25-28-15-5-1-6-16-28)26-29-17-7-2-8-18-29/h1-3,5-10,15-20,31H,4,11-14,21-27H2/t31-/m0/s1
InChIKeyAZUWWHOBMIVSEJ-HKBQPEDESA-N
MW484.68 g/mol
LogP6.46
Rot. Bonds13

About benzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate

benzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate (PubChem CID 24754448) has the molecular formula C32H40N2O2 and a molecular weight of 484.68 g/mol. Its IUPAC name is benzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate
PubChem CID24754448
Molecular FormulaC32H40N2O2
Molecular Weight484.68 g/mol
Exact Mass484.31
IUPAC Namebenzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate
SMILESO=C(OCc1ccccc1)[C@H](CCCCN1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H40N2O2/c35-32(36-27-30-19-9-3-10-20-30)31(21-11-14-24-33-22-12-4-13-23-33)34(25-28-15-5-1-6-16-28)26-29-17-7-2-8-18-29/h1-3,5-10,15-20,31H,4,11-14,21-27H2/t31-/m0/s1
InChIKeyAZUWWHOBMIVSEJ-HKBQPEDESA-N
XLogP6.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
benzyl (2S)-2-(dibenzylamino)-5-oxopentanoate
CID 10993087
benzyl 3-amino-3-hydroxy-2-(piperidin-1-ylmethyl)propanoate
CID 154447907
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl N-(1-piperidin-1-ylheptan-4-yl)carbamate
CID 70111942
benzyl 3-(azetidin-1-yl)propanoate
CID 156875495
1-(6,6-diphenylhexyl)piperidine
CID 161365973
(2S)-2-amino-3-hydroxypropanoic acid;benzyl (2S)-2-(dibenzylamino)-3-hydroxypropanoate
CID 157386545
(2S)-2-amino-N-benzyl-5-piperidin-1-ylpentanamide
CID 66638181
benzyl N-[3-(azacyclotridec-1-yl)propyl]-N-[3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 11103740
benzyl N-(2-methyl-5-piperidin-1-ylpentan-2-yl)carbamate
CID 67310517
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate?
The IUPAC name of benzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate (CID 24754448) is benzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate.
What is the SMILES notation for benzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate?
The canonical SMILES for benzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate is O=C(OCc1ccccc1)[C@H](CCCCN1CCCCC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate?
The InChIKey is AZUWWHOBMIVSEJ-HKBQPEDESA-N. The full InChI is InChI=1S/C32H40N2O2/c35-32(36-27-30-19-9-3-10-20-30)31(21-11-14-24-33-22-12-4-13-23-33)34(25-28-15-5-1-6-16-28)26-29-17-7-2-8-18-29/h1-3,5-10,15-20,31H,4,11-14,21-27H2/t31-/m0/s1.
What are the key properties of benzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate?
benzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate has a molecular weight of 484.68 g/mol, XLogP of 6.46, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(dibenzylamino)-6-piperidin-1-ylhexanoate is sourced from PubChem (CID 24754448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).