3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile

C33H38N2O3 — CID 70427262

IUPAC3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile
SMILESCOc1cc(C(C)=O)ccc1OCCCCN1CCCC(CC(C#N)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C33H38N2O3/c1-26(36)28-17-18-31(32(22-28)37-2)38-21-10-9-19-35-20-11-12-27(24-35)23-33(25-34,29-13-5-3-6-14-29)30-15-7-4-8-16-30/h3-8,13-18,22,27H,9-12,19-21,23-24H2,1-2H3
InChIKeyYFBYSFVDYKMZGQ-UHFFFAOYSA-N
MW510.68 g/mol
LogP6.67
Rot. Bonds12

About 3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile

3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile (PubChem CID 70427262) has the molecular formula C33H38N2O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is 3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile.

Molecular Properties

Compound Name3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile
PubChem CID70427262
Molecular FormulaC33H38N2O3
Molecular Weight510.68 g/mol
Exact Mass510.29
IUPAC Name3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile
SMILESCOc1cc(C(C)=O)ccc1OCCCCN1CCCC(CC(C#N)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C33H38N2O3/c1-26(36)28-17-18-31(32(22-28)37-2)38-21-10-9-19-35-20-11-12-27(24-35)23-33(25-34,29-13-5-3-6-14-29)30-15-7-4-8-16-30/h3-8,13-18,22,27H,9-12,19-21,23-24H2,1-2H3
InChIKeyYFBYSFVDYKMZGQ-UHFFFAOYSA-N
XLogP6.67
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 56.67
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

3-[1-[3-(2,6-dichlorophenoxy)propyl]piperidin-3-yl]-2,2-diphenylpropanenitrile;oxalic acid
CID 70427152
1-[3-methoxy-4-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]ethanone
CID 18925
1-[4-[3-[3-[[2-(4-fluoroanilino)phenyl]methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 19772029
1-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]-3-methoxyphenyl]ethanone;oxalic acid
CID 2977850
3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 166175507
1-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992980
2-[1-[3-(4-acetyl-2-methoxyphenoxy)propyl]piperidin-4-yl]-2-(4-fluorophenyl)-2-pyridin-2-ylacetonitrile
CID 14407150
6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710593
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
N-[1-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]piperidin-4-yl]benzamide
CID 46491795
2,2-bis(4-fluorophenyl)-2-[1-[3-[2-methoxy-4-(3-oxobutanoyl)phenoxy]propyl]pyrrolidin-3-yl]acetonitrile
CID 19983056

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile?
The IUPAC name of 3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile (CID 70427262) is 3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile.
What is the SMILES notation for 3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile?
The canonical SMILES for 3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile is COc1cc(C(C)=O)ccc1OCCCCN1CCCC(CC(C#N)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile?
The InChIKey is YFBYSFVDYKMZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O3/c1-26(36)28-17-18-31(32(22-28)37-2)38-21-10-9-19-35-20-11-12-27(24-35)23-33(25-34,29-13-5-3-6-14-29)30-15-7-4-8-16-30/h3-8,13-18,22,27H,9-12,19-21,23-24H2,1-2H3.
What are the key properties of 3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile?
3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile has a molecular weight of 510.68 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-acetyl-2-methoxyphenoxy)butyl]piperidin-3-yl]-2,2-diphenylpropanenitrile is sourced from PubChem (CID 70427262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).