tert-butyl 4-[2-[4-(1-benzylbenzimidazol-2-yl)phenoxy]-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate

C45H45N5O3 — CID 73292901

IUPACtert-butyl 4-[2-[4-(1-benzylbenzimidazol-2-yl)phenoxy]-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(COc2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)n2c(-c3ccccc3)nc3ccccc32)CC1
InChIInChI=1S/C45H45N5O3/c1-45(2,3)53-44(51)48-28-26-33(27-29-48)41(50-40-21-13-11-19-38(40)47-43(50)34-16-8-5-9-17-34)31-52-36-24-22-35(23-25-36)42-46-37-18-10-12-20-39(37)49(42)30-32-14-6-4-7-15-32/h4-25,33,41H,26-31H2,1-3H3
InChIKeyZYHLHQNDSDWXSD-UHFFFAOYSA-N
MW703.89 g/mol
LogP10.04
Rot. Bonds9

About tert-butyl 4-[2-[4-(1-benzylbenzimidazol-2-yl)phenoxy]-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-(1-benzylbenzimidazol-2-yl)phenoxy]-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate (PubChem CID 73292901) has the molecular formula C45H45N5O3 and a molecular weight of 703.89 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(1-benzylbenzimidazol-2-yl)phenoxy]-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(1-benzylbenzimidazol-2-yl)phenoxy]-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate
PubChem CID73292901
Molecular FormulaC45H45N5O3
Molecular Weight703.89 g/mol
Exact Mass703.35
IUPAC Nametert-butyl 4-[2-[4-(1-benzylbenzimidazol-2-yl)phenoxy]-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(COc2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)n2c(-c3ccccc3)nc3ccccc32)CC1
InChIInChI=1S/C45H45N5O3/c1-45(2,3)53-44(51)48-28-26-33(27-29-48)41(50-40-21-13-11-19-38(40)47-43(50)34-16-8-5-9-17-34)31-52-36-24-22-35(23-25-36)42-46-37-18-10-12-20-39(37)49(42)30-32-14-6-4-7-15-32/h4-25,33,41H,26-31H2,1-3H3
InChIKeyZYHLHQNDSDWXSD-UHFFFAOYSA-N
XLogP10.04
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.89
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(1-benzylbenzimidazol-2-yl)phenoxy]-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(1-benzylbenzimidazol-2-yl)phenoxy]-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate (CID 73292901) is tert-butyl 4-[2-[4-(1-benzylbenzimidazol-2-yl)phenoxy]-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(1-benzylbenzimidazol-2-yl)phenoxy]-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(1-benzylbenzimidazol-2-yl)phenoxy]-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(COc2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)n2c(-c3ccccc3)nc3ccccc32)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(1-benzylbenzimidazol-2-yl)phenoxy]-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is ZYHLHQNDSDWXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N5O3/c1-45(2,3)53-44(51)48-28-26-33(27-29-48)41(50-40-21-13-11-19-38(40)47-43(50)34-16-8-5-9-17-34)31-52-36-24-22-35(23-25-36)42-46-37-18-10-12-20-39(37)49(42)30-32-14-6-4-7-15-32/h4-25,33,41H,26-31H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(1-benzylbenzimidazol-2-yl)phenoxy]-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-(1-benzylbenzimidazol-2-yl)phenoxy]-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 703.89 g/mol, XLogP of 10.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(1-benzylbenzimidazol-2-yl)phenoxy]-1-(2-phenylbenzimidazol-1-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 73292901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).