tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate

C38H43N3O5 — CID 66990822

IUPACtert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
SMILESCN1CCN(CCOc2ccc(OCc3ccccc3)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C38H43N3O5/c1-38(2,3)46-37(43)32-17-15-30(29-13-9-6-10-14-29)25-34(32)39-36(42)33-26-31(44-24-23-41-21-19-40(4)20-22-41)16-18-35(33)45-27-28-11-7-5-8-12-28/h5-18,25-26H,19-24,27H2,1-4H3,(H,39,42)
InChIKeyRECHVPKVYUSGDL-UHFFFAOYSA-N
MW621.78 g/mol
LogP6.77
Rot. Bonds11

About tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate

tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate (PubChem CID 66990822) has the molecular formula C38H43N3O5 and a molecular weight of 621.78 g/mol. Its IUPAC name is tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
PubChem CID66990822
Molecular FormulaC38H43N3O5
Molecular Weight621.78 g/mol
Exact Mass621.32
IUPAC Nametert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
SMILESCN1CCN(CCOc2ccc(OCc3ccccc3)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C38H43N3O5/c1-38(2,3)46-37(43)32-17-15-30(29-13-9-6-10-14-29)25-34(32)39-36(42)33-26-31(44-24-23-41-21-19-40(4)20-22-41)16-18-35(33)45-27-28-11-7-5-8-12-28/h5-18,25-26H,19-24,27H2,1-4H3,(H,39,42)
InChIKeyRECHVPKVYUSGDL-UHFFFAOYSA-N
XLogP6.77
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-phenyl-2-[[2-phenylmethoxy-5-[2-(4-propylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoic acid
CID 151055921
tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 142764678
tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate
CID 66990856
2-[[2-methylsulfonyloxy-5-[2-[4-(2-methylsulfonyloxyethyl)piperazin-1-yl]ethoxy]benzoyl]amino]-4-phenylbenzoic acid
CID 87227391
methyl 2-[[2-hydroxy-5-[2-(4-phosphanylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate
CID 70857417
methyl 2-[[2-methyl-5-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzoyl]amino]-4-phenylbenzoate
CID 58508939
methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate
CID 70668649
2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid
CID 67456646
2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
CID 87227143
methyl 2-[[5-(1-ethoxypiperidin-4-yl)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 174641134
5-(2-bromoethoxy)-2-phenylmethoxy-N-(3-phenylphenyl)benzamide
CID 141273565
tert-butyl 2-[(2-hydroxy-4-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate?
The IUPAC name of tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate (CID 66990822) is tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate.
What is the SMILES notation for tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate?
The canonical SMILES for tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate is CN1CCN(CCOc2ccc(OCc3ccccc3)c(C(=O)Nc3cc(-c4ccccc4)ccc3C(=O)OC(C)(C)C)c2)CC1.
What is the InChIKey of tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate?
The InChIKey is RECHVPKVYUSGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O5/c1-38(2,3)46-37(43)32-17-15-30(29-13-9-6-10-14-29)25-34(32)39-36(42)33-26-31(44-24-23-41-21-19-40(4)20-22-41)16-18-35(33)45-27-28-11-7-5-8-12-28/h5-18,25-26H,19-24,27H2,1-4H3,(H,39,42).
What are the key properties of tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate?
tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate has a molecular weight of 621.78 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate is sourced from PubChem (CID 66990822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).