2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

C28H31N5O — CID 10004065

IUPAC2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H31N5O/c1-22-25(13-8-15-30-22)26(21-29)32-17-19-33(20-18-32)27(34)14-16-31-28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-13,15,26,28,31H,14,16-20H2,1H3
InChIKeyYKSPIJQUDAXYIS-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.87
Rot. Bonds8

About 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10004065) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10004065
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H31N5O/c1-22-25(13-8-15-30-22)26(21-29)32-17-19-33(20-18-32)27(34)14-16-31-28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-13,15,26,28,31H,14,16-20H2,1H3
InChIKeyYKSPIJQUDAXYIS-UHFFFAOYSA-N
XLogP3.87
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10004065) is 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is YKSPIJQUDAXYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-22-25(13-8-15-30-22)26(21-29)32-17-19-33(20-18-32)27(34)14-16-31-28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-13,15,26,28,31H,14,16-20H2,1H3.
What are the key properties of 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 453.59 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10004065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).