ethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate

C30H35N3O3 — CID 59318150

IUPACethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3ccc(C(=O)Nc4cccc(C(C)(C)C)c4)cc3)CC2)cc1
InChIInChI=1S/C30H35N3O3/c1-5-36-29(35)23-11-15-27(16-12-23)33-19-17-32(18-20-33)26-13-9-22(10-14-26)28(34)31-25-8-6-7-24(21-25)30(2,3)4/h6-16,21H,5,17-20H2,1-4H3,(H,31,34)
InChIKeyBECLSFKYXBKIAI-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.74
Rot. Bonds6

About ethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate

ethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate (PubChem CID 59318150) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is ethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate
PubChem CID59318150
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Nameethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3ccc(C(=O)Nc4cccc(C(C)(C)C)c4)cc3)CC2)cc1
InChIInChI=1S/C30H35N3O3/c1-5-36-29(35)23-11-15-27(16-12-23)33-19-17-32(18-20-33)26-13-9-22(10-14-26)28(34)31-25-8-6-7-24(21-25)30(2,3)4/h6-16,21H,5,17-20H2,1-4H3,(H,31,34)
InChIKeyBECLSFKYXBKIAI-UHFFFAOYSA-N
XLogP5.74
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
4-[4-[4-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid
CID 59318192
4-tert-butyl-N-(3-tert-butylphenyl)benzamide
CID 170716267
4-[4-[5-[(3-tert-butylphenyl)carbamoyl]-2-chlorophenyl]piperazin-1-yl]benzoic acid
CID 46202643
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
CID 67992144
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694
ethyl 3-[(4-propan-2-ylbenzoyl)amino]benzoate
CID 1406449
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745
ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984401
ethyl 4-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamoylamino]benzoate
CID 42767164
ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109231269

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate (CID 59318150) is ethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(c3ccc(C(=O)Nc4cccc(C(C)(C)C)c4)cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate?
The InChIKey is BECLSFKYXBKIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-5-36-29(35)23-11-15-27(16-12-23)33-19-17-32(18-20-33)26-13-9-22(10-14-26)28(34)31-25-8-6-7-24(21-25)30(2,3)4/h6-16,21H,5,17-20H2,1-4H3,(H,31,34).
What are the key properties of ethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate?
ethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate has a molecular weight of 485.63 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-[(3-tert-butylphenyl)carbamoyl]phenyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 59318150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).