2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile

C21H21N3O2 — CID 122136948

IUPAC2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)C2CCOc3ccccc32)CC1
InChIInChI=1S/C21H21N3O2/c22-15-16-5-1-3-7-19(16)23-10-12-24(13-11-23)21(25)18-9-14-26-20-8-4-2-6-17(18)20/h1-8,18H,9-14H2
InChIKeyMDTBHYYTOXRNMP-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.77
Rot. Bonds2

About 2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile

2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile (PubChem CID 122136948) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile
PubChem CID122136948
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)C2CCOc3ccccc32)CC1
InChIInChI=1S/C21H21N3O2/c22-15-16-5-1-3-7-19(16)23-10-12-24(13-11-23)21(25)18-9-14-26-20-8-4-2-6-17(18)20/h1-8,18H,9-14H2
InChIKeyMDTBHYYTOXRNMP-UHFFFAOYSA-N
XLogP2.77
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile (CID 122136948) is 2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(C(=O)C2CCOc3ccccc32)CC1.
What is the InChIKey of 2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile?
The InChIKey is MDTBHYYTOXRNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c22-15-16-5-1-3-7-19(16)23-10-12-24(13-11-23)21(25)18-9-14-26-20-8-4-2-6-17(18)20/h1-8,18H,9-14H2.
What are the key properties of 2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile?
2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile has a molecular weight of 347.42 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-chromene-4-carbonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 122136948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).