methyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate

C24H26N4O3 — CID 90560568

IUPACmethyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(CCn3ccnc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C24H26N4O3/c1-31-24(30)21-9-7-20(8-10-21)23(29)28-17-14-26(15-18-28)13-16-27-12-11-25-22(27)19-5-3-2-4-6-19/h2-12H,13-18H2,1H3
InChIKeyYEIXJZFUACCGEY-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.79
Rot. Bonds6

About methyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate

methyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate (PubChem CID 90560568) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate
PubChem CID90560568
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Namemethyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(CCn3ccnc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C24H26N4O3/c1-31-24(30)21-9-7-20(8-10-21)23(29)28-17-14-26(15-18-28)13-16-27-12-11-25-22(27)19-5-3-2-4-6-19/h2-12H,13-18H2,1H3
InChIKeyYEIXJZFUACCGEY-UHFFFAOYSA-N
XLogP2.79
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[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
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-(imidazol-1-ylmethyl)phenyl]-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90560553
(3-fluorophenyl)-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90560617
methyl 2-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]acetate
CID 90560846
[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]-pyrazin-2-ylmethanone
CID 90560710
(2-ethoxyphenyl)-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90560607
3-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzonitrile
CID 90560720
2-(4-methoxyphenoxy)-1-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90560653
(5-chlorothiophen-2-yl)-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90560726

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate (CID 90560568) is methyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCN(CCn3ccnc3-c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate?
The InChIKey is YEIXJZFUACCGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-31-24(30)21-9-7-20(8-10-21)23(29)28-17-14-26(15-18-28)13-16-27-12-11-25-22(27)19-5-3-2-4-6-19/h2-12H,13-18H2,1H3.
What are the key properties of methyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate?
methyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate has a molecular weight of 418.50 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 90560568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).