1-[5-[2-(4-methylpiperazin-1-yl)anilino]pentanoyl]-4-phenylpiperidine-4-carbonitrile

C28H37N5O — CID 15838636

IUPAC1-[5-[2-(4-methylpiperazin-1-yl)anilino]pentanoyl]-4-phenylpiperidine-4-carbonitrile
SMILESCN1CCN(c2ccccc2NCCCCC(=O)N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIInChI=1S/C28H37N5O/c1-31-19-21-32(22-20-31)26-12-6-5-11-25(26)30-16-8-7-13-27(34)33-17-14-28(23-29,15-18-33)24-9-3-2-4-10-24/h2-6,9-12,30H,7-8,13-22H2,1H3
InChIKeyYJJYPNBOKSMZCP-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.10
Rot. Bonds8

About 1-[5-[2-(4-methylpiperazin-1-yl)anilino]pentanoyl]-4-phenylpiperidine-4-carbonitrile

1-[5-[2-(4-methylpiperazin-1-yl)anilino]pentanoyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 15838636) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is 1-[5-[2-(4-methylpiperazin-1-yl)anilino]pentanoyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[5-[2-(4-methylpiperazin-1-yl)anilino]pentanoyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID15838636
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC Name1-[5-[2-(4-methylpiperazin-1-yl)anilino]pentanoyl]-4-phenylpiperidine-4-carbonitrile
SMILESCN1CCN(c2ccccc2NCCCCC(=O)N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIInChI=1S/C28H37N5O/c1-31-19-21-32(22-20-31)26-12-6-5-11-25(26)30-16-8-7-13-27(34)33-17-14-28(23-29,15-18-33)24-9-3-2-4-10-24/h2-6,9-12,30H,7-8,13-22H2,1H3
InChIKeyYJJYPNBOKSMZCP-UHFFFAOYSA-N
XLogP4.10
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile
CID 131905041
1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile
CID 97190884
4-cyano-N-naphthalen-1-yl-4-phenylpiperidine-1-carboxamide
CID 4576172
4-cyano-N-(2-ethylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3861868
1-[3-(3-methoxyphenyl)propanoyl]-4-phenylpiperidine-4-carbonitrile
CID 110711553
4-cyano-N-(2-methylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3864975
2-(4-methylpiperazin-1-yl)-N-[5-(4-phenylpiperidin-1-yl)pentyl]aniline
CID 15840984
4-cyano-N-(2-methylsulfanylphenyl)-4-phenylpiperidine-1-carboxamide
CID 3488591
4-cyano-N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-4-phenylpiperidine-1-carboxamide
CID 126451846
1-(2-ethylbutanoyl)-4-phenylpiperidine-4-carbonitrile
CID 110711531
N-[2-(4-methylpiperazin-1-yl)phenyl]-1-phenylcyclopentane-1-carboxamide
CID 9119487
4-cyano-N-(2-fluorophenyl)-4-phenylpiperidine-1-carboxamide
CID 3249682

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(4-methylpiperazin-1-yl)anilino]pentanoyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[5-[2-(4-methylpiperazin-1-yl)anilino]pentanoyl]-4-phenylpiperidine-4-carbonitrile (CID 15838636) is 1-[5-[2-(4-methylpiperazin-1-yl)anilino]pentanoyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[5-[2-(4-methylpiperazin-1-yl)anilino]pentanoyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[5-[2-(4-methylpiperazin-1-yl)anilino]pentanoyl]-4-phenylpiperidine-4-carbonitrile is CN1CCN(c2ccccc2NCCCCC(=O)N2CCC(C#N)(c3ccccc3)CC2)CC1.
What is the InChIKey of 1-[5-[2-(4-methylpiperazin-1-yl)anilino]pentanoyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is YJJYPNBOKSMZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O/c1-31-19-21-32(22-20-31)26-12-6-5-11-25(26)30-16-8-7-13-27(34)33-17-14-28(23-29,15-18-33)24-9-3-2-4-10-24/h2-6,9-12,30H,7-8,13-22H2,1H3.
What are the key properties of 1-[5-[2-(4-methylpiperazin-1-yl)anilino]pentanoyl]-4-phenylpiperidine-4-carbonitrile?
1-[5-[2-(4-methylpiperazin-1-yl)anilino]pentanoyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 459.64 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(4-methylpiperazin-1-yl)anilino]pentanoyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 15838636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).