3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile

C23H23N5O — CID 90560720

IUPAC3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(CCn3ccnc3-c3ccccc3)CC2)c1
InChIInChI=1S/C23H23N5O/c24-18-19-5-4-8-21(17-19)23(29)28-15-12-26(13-16-28)11-14-27-10-9-25-22(27)20-6-2-1-3-7-20/h1-10,17H,11-16H2
InChIKeyIDUADVCMUGKPAE-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.88
Rot. Bonds5

About 3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile

3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 90560720) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile
PubChem CID90560720
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(CCn3ccnc3-c3ccccc3)CC2)c1
InChIInChI=1S/C23H23N5O/c24-18-19-5-4-8-21(17-19)23(29)28-15-12-26(13-16-28)11-14-27-10-9-25-22(27)20-6-2-1-3-7-20/h1-10,17H,11-16H2
InChIKeyIDUADVCMUGKPAE-UHFFFAOYSA-N
XLogP2.88
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluorophenyl)-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90560617
methyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate
CID 90560568
1-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90560576
[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 90560712
[4-(dimethylamino)phenyl]-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90560717
[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 90560608
[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]-pyrazin-2-ylmethanone
CID 90560710
(5-chlorothiophen-2-yl)-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90560726
2-phenyl-1-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90560661
[4-(imidazol-1-ylmethyl)phenyl]-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90560553
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile (CID 90560720) is 3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCN(CCn3ccnc3-c3ccccc3)CC2)c1.
What is the InChIKey of 3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is IDUADVCMUGKPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c24-18-19-5-4-8-21(17-19)23(29)28-15-12-26(13-16-28)11-14-27-10-9-25-22(27)20-6-2-1-3-7-20/h1-10,17H,11-16H2.
What are the key properties of 3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile?
3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 385.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 90560720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).