3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile

C23H23N3O2 — CID 110802458

IUPAC3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(C(=O)Cc3ccc4c(c3)CCC4)CC2)c1
InChIInChI=1S/C23H23N3O2/c24-16-18-3-1-6-21(14-18)23(28)26-11-9-25(10-12-26)22(27)15-17-7-8-19-4-2-5-20(19)13-17/h1,3,6-8,13-14H,2,4-5,9-12,15H2
InChIKeyKWBACNLIZZVSKN-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.57
Rot. Bonds3

About 3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile

3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 110802458) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile
PubChem CID110802458
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(C(=O)Cc3ccc4c(c3)CCC4)CC2)c1
InChIInChI=1S/C23H23N3O2/c24-16-18-3-1-6-21(14-18)23(28)26-11-9-25(10-12-26)22(27)15-17-7-8-19-4-2-5-20(19)13-17/h1,3,6-8,13-14H,2,4-5,9-12,15H2
InChIKeyKWBACNLIZZVSKN-UHFFFAOYSA-N
XLogP2.57
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 110798451
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 38496850
3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
CID 110797181
1-piperazin-1-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82132544
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817851
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
phenyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 84543270

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile (CID 110802458) is 3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCN(C(=O)Cc3ccc4c(c3)CCC4)CC2)c1.
What is the InChIKey of 3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is KWBACNLIZZVSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c24-16-18-3-1-6-21(14-18)23(28)26-11-9-25(10-12-26)22(27)15-17-7-8-19-4-2-5-20(19)13-17/h1,3,6-8,13-14H,2,4-5,9-12,15H2.
What are the key properties of 3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile?
3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 373.46 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 110802458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).