1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile

C22H24N2O2 — CID 110711553

IUPAC1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile
SMILESCOc1cccc(CCC(=O)N2CCC(C#N)(c3ccccc3)CC2)c1
InChIInChI=1S/C22H24N2O2/c1-26-20-9-5-6-18(16-20)10-11-21(25)24-14-12-22(17-23,13-15-24)19-7-3-2-4-8-19/h2-9,16H,10-15H2,1H3
InChIKeyXYEZYGHGAKDDAY-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.71
Rot. Bonds5

About 1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile

1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 110711553) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID110711553
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile
SMILESCOc1cccc(CCC(=O)N2CCC(C#N)(c3ccccc3)CC2)c1
InChIInChI=1S/C22H24N2O2/c1-26-20-9-5-6-18(16-20)10-11-21(25)24-14-12-22(17-23,13-15-24)19-7-3-2-4-8-19/h2-9,16H,10-15H2,1H3
InChIKeyXYEZYGHGAKDDAY-UHFFFAOYSA-N
XLogP3.71
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile
CID 131905041
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
3-(3-methoxyphenyl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
CID 112534338
1-benzyl-4-(3-methoxyphenyl)piperidine-4-carbonitrile;hydrochloride
CID 67562153
8-[3-(3-methoxyphenyl)propanoyl]-1-phenylmethoxy-1,8-diazaspiro[4.5]decan-2-one
CID 56853173
3-(3-methoxyphenyl)-1-[4-(1-phenylpropan-2-yl)piperazin-1-yl]propan-1-one
CID 110399607
3-(3-methoxyphenyl)-1-(4-propanoyl-1,4-diazepan-1-yl)propan-1-one
CID 110796477
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
1-[3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 167762493
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444
3-(3-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 34318339
N-[1-[3-(3-methoxyphenyl)propanoyl]piperidin-4-yl]benzamide
CID 24575446

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile (CID 110711553) is 1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile is COc1cccc(CCC(=O)N2CCC(C#N)(c3ccccc3)CC2)c1.
What is the InChIKey of 1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is XYEZYGHGAKDDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-26-20-9-5-6-18(16-20)10-11-21(25)24-14-12-22(17-23,13-15-24)19-7-3-2-4-8-19/h2-9,16H,10-15H2,1H3.
What are the key properties of 1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile?
1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 348.45 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 110711553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).