1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile

C21H29N3O — CID 97190884

IUPAC1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile
SMILESCN1CCC[C@@H](CCC(=O)N2CCC(C#N)(c3ccccc3)CC2)C1
InChIInChI=1S/C21H29N3O/c1-23-13-5-6-18(16-23)9-10-20(25)24-14-11-21(17-22,12-15-24)19-7-3-2-4-8-19/h2-4,7-8,18H,5-6,9-16H2,1H3/t18-/m0/s1
InChIKeyHDNQSNLVSRNEEY-SFHVURJKSA-N
MW339.48 g/mol
LogP3.19
Rot. Bonds4

About 1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile

1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 97190884) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID97190884
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile
SMILESCN1CCC[C@@H](CCC(=O)N2CCC(C#N)(c3ccccc3)CC2)C1
InChIInChI=1S/C21H29N3O/c1-23-13-5-6-18(16-23)9-10-20(25)24-14-11-21(17-22,12-15-24)19-7-3-2-4-8-19/h2-4,7-8,18H,5-6,9-16H2,1H3/t18-/m0/s1
InChIKeyHDNQSNLVSRNEEY-SFHVURJKSA-N
XLogP3.19
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile (CID 97190884) is 1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile is CN1CCC[C@@H](CCC(=O)N2CCC(C#N)(c3ccccc3)CC2)C1.
What is the InChIKey of 1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is HDNQSNLVSRNEEY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N3O/c1-23-13-5-6-18(16-23)9-10-20(25)24-14-11-21(17-22,12-15-24)19-7-3-2-4-8-19/h2-4,7-8,18H,5-6,9-16H2,1H3/t18-/m0/s1.
What are the key properties of 1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile?
1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 339.48 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 97190884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).