4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide

C28H29N5O3 — CID 69456111

IUPAC4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide
SMILESCCC(N1CCN(c2cccc3c2OCCO3)CC1)N(C(=O)c1ccc(C#N)cc1)c1ccccn1
InChIInChI=1S/C28H29N5O3/c1-2-26(32-16-14-31(15-17-32)23-6-5-7-24-27(23)36-19-18-35-24)33(25-8-3-4-13-30-25)28(34)22-11-9-21(20-29)10-12-22/h3-13,26H,2,14-19H2,1H3
InChIKeyDIGQMTNMBHATFN-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.93
Rot. Bonds6

About 4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide

4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide (PubChem CID 69456111) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide
PubChem CID69456111
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide
SMILESCCC(N1CCN(c2cccc3c2OCCO3)CC1)N(C(=O)c1ccc(C#N)cc1)c1ccccn1
InChIInChI=1S/C28H29N5O3/c1-2-26(32-16-14-31(15-17-32)23-6-5-7-24-27(23)36-19-18-35-24)33(25-8-3-4-13-30-25)28(34)22-11-9-21(20-29)10-12-22/h3-13,26H,2,14-19H2,1H3
InChIKeyDIGQMTNMBHATFN-UHFFFAOYSA-N
XLogP3.93
TPSA81.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide (CID 69456111) is 4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide is CCC(N1CCN(c2cccc3c2OCCO3)CC1)N(C(=O)c1ccc(C#N)cc1)c1ccccn1.
What is the InChIKey of 4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide?
The InChIKey is DIGQMTNMBHATFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-2-26(32-16-14-31(15-17-32)23-6-5-7-24-27(23)36-19-18-35-24)33(25-8-3-4-13-30-25)28(34)22-11-9-21(20-29)10-12-22/h3-13,26H,2,14-19H2,1H3.
What are the key properties of 4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide?
4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide has a molecular weight of 483.57 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 69456111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).