2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile

C37H54N2O3 — CID 19747805

IUPAC2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)(CCCN1CCC(C(=O)c2ccccc2)CC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C37H54N2O3/c1-4-5-6-7-8-9-10-11-12-16-24-37(30-38,33-20-21-34(41-2)35(29-33)42-3)25-17-26-39-27-22-32(23-28-39)36(40)31-18-14-13-15-19-31/h13-15,18-21,29,32H,4-12,16-17,22-28H2,1-3H3
InChIKeyWGBRIXIPJPCBDQ-UHFFFAOYSA-N
MW574.85 g/mol
LogP9.15
Rot. Bonds20

About 2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile

2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile (PubChem CID 19747805) has the molecular formula C37H54N2O3 and a molecular weight of 574.85 g/mol. Its IUPAC name is 2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile.

Molecular Properties

Compound Name2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile
PubChem CID19747805
Molecular FormulaC37H54N2O3
Molecular Weight574.85 g/mol
Exact Mass574.41
IUPAC Name2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)(CCCN1CCC(C(=O)c2ccccc2)CC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C37H54N2O3/c1-4-5-6-7-8-9-10-11-12-16-24-37(30-38,33-20-21-34(41-2)35(29-33)42-3)25-17-26-39-27-22-32(23-28-39)36(40)31-18-14-13-15-19-31/h13-15,18-21,29,32H,4-12,16-17,22-28H2,1-3H3
InChIKeyWGBRIXIPJPCBDQ-UHFFFAOYSA-N
XLogP9.15
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.85
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile
CID 19747842
2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile
CID 19747720
2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]tetradecanenitrile
CID 19747850
2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile
CID 19747725
2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile
CID 19747682
(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926
(1-heptylpiperidin-4-yl)-phenylmethanone
CID 72793584
2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile
CID 19747674
2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile
CID 22990996
2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile
CID 19747743
2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile
CID 19747704
1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-5-methoxyindol-3-yl]ethanone
CID 23641667

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile?
The IUPAC name of 2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile (CID 19747805) is 2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile.
What is the SMILES notation for 2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile?
The canonical SMILES for 2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile is CCCCCCCCCCCCC(C#N)(CCCN1CCC(C(=O)c2ccccc2)CC1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile?
The InChIKey is WGBRIXIPJPCBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N2O3/c1-4-5-6-7-8-9-10-11-12-16-24-37(30-38,33-20-21-34(41-2)35(29-33)42-3)25-17-26-39-27-22-32(23-28-39)36(40)31-18-14-13-15-19-31/h13-15,18-21,29,32H,4-12,16-17,22-28H2,1-3H3.
What are the key properties of 2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile?
2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile has a molecular weight of 574.85 g/mol, XLogP of 9.15, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile is sourced from PubChem (CID 19747805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).