2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-4-ylacetonitrile

C27H29N5O — CID 10026204

IUPAC2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-4-ylacetonitrile
SMILESN#CC(c1ccncc1)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H29N5O/c28-21-25(22-11-14-29-15-12-22)31-17-19-32(20-18-31)26(33)13-16-30-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,14-15,25,27,30H,13,16-20H2
InChIKeyKQBOPEOVYVGIOG-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.56
Rot. Bonds8

About 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-4-ylacetonitrile

2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-4-ylacetonitrile (PubChem CID 10026204) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-4-ylacetonitrile.

Molecular Properties

Compound Name2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-4-ylacetonitrile
PubChem CID10026204
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-4-ylacetonitrile
SMILESN#CC(c1ccncc1)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H29N5O/c28-21-25(22-11-14-29-15-12-22)31-17-19-32(20-18-31)26(33)13-16-30-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,14-15,25,27,30H,13,16-20H2
InChIKeyKQBOPEOVYVGIOG-UHFFFAOYSA-N
XLogP3.56
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.56
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-pyridin-4-ylacetonitrile?
The IUPAC name of 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-4-ylacetonitrile (CID 10026204) is 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-4-ylacetonitrile.
What is the SMILES notation for 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-4-ylacetonitrile?
The canonical SMILES for 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-4-ylacetonitrile is N#CC(c1ccncc1)N1CCN(C(=O)CCNC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-4-ylacetonitrile?
The InChIKey is KQBOPEOVYVGIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c28-21-25(22-11-14-29-15-12-22)31-17-19-32(20-18-31)26(33)13-16-30-27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,14-15,25,27,30H,13,16-20H2.
What are the key properties of 2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-4-ylacetonitrile?
2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-pyridin-4-ylacetonitrile has a molecular weight of 439.56 g/mol, XLogP of 3.56, 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-pyridin-4-ylacetonitrile is sourced from PubChem (CID 10026204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).