tert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate

C30H33N3O5 — CID 175249109

IUPACtert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate
SMILESCc1ccc(NC(=O)c2cc(-c3cccc(O)c3)ccc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C30H33N3O5/c1-20-8-11-23(12-9-20)31-27(35)26-19-22(21-6-5-7-24(34)18-21)10-13-25(26)28(36)32-14-16-33(17-15-32)29(37)38-30(2,3)4/h5-13,18-19,34H,14-17H2,1-4H3,(H,31,35)
InChIKeyNRAPNDJAYJSPFI-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.31
Rot. Bonds4

About tert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate (PubChem CID 175249109) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate
PubChem CID175249109
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Nametert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate
SMILESCc1ccc(NC(=O)c2cc(-c3cccc(O)c3)ccc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C30H33N3O5/c1-20-8-11-23(12-9-20)31-27(35)26-19-22(21-6-5-7-24(34)18-21)10-13-25(26)28(36)32-14-16-33(17-15-32)29(37)38-30(2,3)4/h5-13,18-19,34H,14-17H2,1-4H3,(H,31,35)
InChIKeyNRAPNDJAYJSPFI-UHFFFAOYSA-N
XLogP5.31
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-[(4-tert-butylphenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate
CID 175505692
tert-butyl 4-[2-[(3-acetamidophenyl)carbamoyl]-6-hydroxy-4-phenylbenzoyl]piperazine-1-carboxylate
CID 175505705
tert-butyl 4-(2-bromo-4-methylbenzoyl)piperazine-1-carboxylate
CID 168509836
tert-butyl 4-[4-[3-hydroxy-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzoyl]piperazine-1-carboxylate
CID 164524459
tert-butyl 4-[2-(1,2,2-tricyanoethenylamino)benzoyl]piperazine-1-carboxylate
CID 168608486
tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449699
tert-butyl 1-[(4-methylphenyl)carbamoyl]-3-(3-nitrophenyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 137443571
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]piperazine-1-carboxylate
CID 157036231
tert-butyl 4-[4-[3-[(2-fluorophenyl)carbamoyl]-5-hydroxyphenyl]benzoyl]piperazine-1-carboxylate
CID 164524456
1-O-tert-butyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58005572
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate (CID 175249109) is tert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate is Cc1ccc(NC(=O)c2cc(-c3cccc(O)c3)ccc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is NRAPNDJAYJSPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-20-8-11-23(12-9-20)31-27(35)26-19-22(21-6-5-7-24(34)18-21)10-13-25(26)28(36)32-14-16-33(17-15-32)29(37)38-30(2,3)4/h5-13,18-19,34H,14-17H2,1-4H3,(H,31,35).
What are the key properties of tert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 515.61 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-hydroxyphenyl)-2-[(4-methylphenyl)carbamoyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 175249109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).