ethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate

C28H30N4O2 — CID 139507928

IUPACethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ccc3ncn(C(c4ccccc4)c4ccccc4)c3c2)CC1
InChIInChI=1S/C28H30N4O2/c1-2-34-27(33)20-30-15-17-31(18-16-30)24-13-14-25-26(19-24)32(21-29-25)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,21,28H,2,15-18,20H2,1H3
InChIKeyLWOANISGZZMICD-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.36
Rot. Bonds7

About ethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate

ethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate (PubChem CID 139507928) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate
PubChem CID139507928
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Nameethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ccc3ncn(C(c4ccccc4)c4ccccc4)c3c2)CC1
InChIInChI=1S/C28H30N4O2/c1-2-34-27(33)20-30-15-17-31(18-16-30)24-13-14-25-26(19-24)32(21-29-25)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,21,28H,2,15-18,20H2,1H3
InChIKeyLWOANISGZZMICD-UHFFFAOYSA-N
XLogP4.36
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate 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

3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propanenitrile
CID 139508001
N-[3-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]propyl]methanesulfonamide
CID 139507935
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
1-benzhydryl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]benzimidazole
CID 134605166
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
2-(dimethylamino)ethyl 1-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]phenyl]benzimidazole-5-carboxylate
CID 22741926
ethyl 2-(4-tritylpiperazin-1-yl)acetate
CID 10158732
ethyl 3-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]benzoate
CID 174360988
ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
CID 82771388
2-[5-(4-ethylpiperazin-1-yl)benzimidazol-1-yl]acetic acid
CID 83972284
ethyl 2-[4-(5-amino-2-pyridinyl)piperazin-1-yl]acetate
CID 43462036
1-(4-benzhydrylpiperazin-1-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 55411668

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate (CID 139507928) is ethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2ccc3ncn(C(c4ccccc4)c4ccccc4)c3c2)CC1.
What is the InChIKey of ethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate?
The InChIKey is LWOANISGZZMICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-2-34-27(33)20-30-15-17-31(18-16-30)24-13-14-25-26(19-24)32(21-29-25)28(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,21,28H,2,15-18,20H2,1H3.
What are the key properties of ethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate?
ethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate has a molecular weight of 454.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-benzhydrylbenzimidazol-5-yl)piperazin-1-yl]acetate is sourced from PubChem (CID 139507928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).