[4-(pyridin-2-ylmethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate

C23H27N5O2 — CID 57456067

IUPAC[4-(pyridin-2-ylmethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
SMILESCn1cnc(CCN2CCN(C(=O)Oc3ccc(Cc4ccccn4)cc3)CC2)c1
InChIInChI=1S/C23H27N5O2/c1-26-17-21(25-18-26)9-11-27-12-14-28(15-13-27)23(29)30-22-7-5-19(6-8-22)16-20-4-2-3-10-24-20/h2-8,10,17-18H,9,11-16H2,1H3
InChIKeyNETZRYIGSQRJAT-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.77
Rot. Bonds6

About [4-(pyridin-2-ylmethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate

[4-(pyridin-2-ylmethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate (PubChem CID 57456067) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is [4-(pyridin-2-ylmethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(pyridin-2-ylmethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
PubChem CID57456067
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name[4-(pyridin-2-ylmethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
SMILESCn1cnc(CCN2CCN(C(=O)Oc3ccc(Cc4ccccn4)cc3)CC2)c1
InChIInChI=1S/C23H27N5O2/c1-26-17-21(25-18-26)9-11-27-12-14-28(15-13-27)23(29)30-22-7-5-19(6-8-22)16-20-4-2-3-10-24-20/h2-8,10,17-18H,9,11-16H2,1H3
InChIKeyNETZRYIGSQRJAT-UHFFFAOYSA-N
XLogP2.77
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-2-ylmethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of [4-(pyridin-2-ylmethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate (CID 57456067) is [4-(pyridin-2-ylmethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-(pyridin-2-ylmethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for [4-(pyridin-2-ylmethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate is Cn1cnc(CCN2CCN(C(=O)Oc3ccc(Cc4ccccn4)cc3)CC2)c1.
What is the InChIKey of [4-(pyridin-2-ylmethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is NETZRYIGSQRJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-26-17-21(25-18-26)9-11-27-12-14-28(15-13-27)23(29)30-22-7-5-19(6-8-22)16-20-4-2-3-10-24-20/h2-8,10,17-18H,9,11-16H2,1H3.
What are the key properties of [4-(pyridin-2-ylmethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate?
[4-(pyridin-2-ylmethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-2-ylmethyl)phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 57456067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).