ethyl 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoate

C29H38ClN3O3 — CID 21188717

IUPACethyl 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(C)cccc32)CC1
InChIInChI=1S/C29H38ClN3O3/c1-3-35-28(34)10-6-17-32-19-15-23(16-20-32)8-5-18-33-26-9-4-7-22(2)29(26)31-27(33)21-36-25-13-11-24(30)12-14-25/h4,7,9,11-14,23H,3,5-6,8,10,15-21H2,1-2H3
InChIKeyUEGKOUFGXLPURW-UHFFFAOYSA-N
MW512.09 g/mol
LogP6.41
Rot. Bonds12

About ethyl 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoate

ethyl 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoate (PubChem CID 21188717) has the molecular formula C29H38ClN3O3 and a molecular weight of 512.09 g/mol. Its IUPAC name is ethyl 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoate
PubChem CID21188717
Molecular FormulaC29H38ClN3O3
Molecular Weight512.09 g/mol
Exact Mass511.26
IUPAC Nameethyl 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(C)cccc32)CC1
InChIInChI=1S/C29H38ClN3O3/c1-3-35-28(34)10-6-17-32-19-15-23(16-20-32)8-5-18-33-26-9-4-7-22(2)29(26)31-27(33)21-36-25-13-11-24(30)12-14-25/h4,7,9,11-14,23H,3,5-6,8,10,15-21H2,1-2H3
InChIKeyUEGKOUFGXLPURW-UHFFFAOYSA-N
XLogP6.41
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.09
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoate (CID 21188717) is ethyl 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoate is CCOC(=O)CCCN1CCC(CCCn2c(COc3ccc(Cl)cc3)nc3c(C)cccc32)CC1.
What is the InChIKey of ethyl 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoate?
The InChIKey is UEGKOUFGXLPURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O3/c1-3-35-28(34)10-6-17-32-19-15-23(16-20-32)8-5-18-33-26-9-4-7-22(2)29(26)31-27(33)21-36-25-13-11-24(30)12-14-25/h4,7,9,11-14,23H,3,5-6,8,10,15-21H2,1-2H3.
What are the key properties of ethyl 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoate?
ethyl 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoate has a molecular weight of 512.09 g/mol, XLogP of 6.41, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidin-1-yl]butanoate is sourced from PubChem (CID 21188717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).