tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate

C32H39N3O5 — CID 66990856

IUPACtert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate
SMILESCOCOc1ccc(CN2CCN(C)CC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C32H39N3O5/c1-32(2,3)40-31(37)26-13-12-25(24-9-7-6-8-10-24)20-28(26)33-30(36)27-19-23(11-14-29(27)39-22-38-5)21-35-17-15-34(4)16-18-35/h6-14,19-20H,15-18,21-22H2,1-5H3,(H,33,36)
InChIKeyBHDZFHOGHZOFIJ-UHFFFAOYSA-N
MW545.68 g/mol
LogP5.29
Rot. Bonds9

About tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate

tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate (PubChem CID 66990856) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate
PubChem CID66990856
Molecular FormulaC32H39N3O5
Molecular Weight545.68 g/mol
Exact Mass545.29
IUPAC Nametert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate
SMILESCOCOc1ccc(CN2CCN(C)CC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C32H39N3O5/c1-32(2,3)40-31(37)26-13-12-25(24-9-7-6-8-10-24)20-28(26)33-30(36)27-19-23(11-14-29(27)39-22-38-5)21-35-17-15-34(4)16-18-35/h6-14,19-20H,15-18,21-22H2,1-5H3,(H,33,36)
InChIKeyBHDZFHOGHZOFIJ-UHFFFAOYSA-N
XLogP5.29
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 66990822
2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid
CID 58508844
tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
CID 161259450
2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
CID 87227174
tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate
CID 58508746
tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 142764678
N-(2-hydroxy-5-phenylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 59627322
tert-butyl 2-[(2-hydroxy-4-piperidin-1-ylbenzoyl)amino]-4-phenylbenzoate
CID 58508424
2-[[2-hydroxy-5-(piperidin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
CID 58508690
methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate
CID 70668649
2-[[2-hydroxy-5-(morpholin-4-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
CID 87227519
tert-butyl 2-[[5-(4-hydroxypiperidin-1-yl)-2-methylbenzoyl]amino]-4-phenylbenzoate
CID 58508608

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate?
The IUPAC name of tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate (CID 66990856) is tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate.
What is the SMILES notation for tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate?
The canonical SMILES for tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate is COCOc1ccc(CN2CCN(C)CC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate?
The InChIKey is BHDZFHOGHZOFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-32(2,3)40-31(37)26-13-12-25(24-9-7-6-8-10-24)20-28(26)33-30(36)27-19-23(11-14-29(27)39-22-38-5)21-35-17-15-34(4)16-18-35/h6-14,19-20H,15-18,21-22H2,1-5H3,(H,33,36).
What are the key properties of tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate?
tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate has a molecular weight of 545.68 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate is sourced from PubChem (CID 66990856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).