tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate

C24H31N3O4 — CID 5133072

IUPACtert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(C(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C24H31N3O4/c1-24(2,3)31-23(29)27-15-13-26(14-16-27)20-9-5-18(6-10-20)17-25-22(28)19-7-11-21(30-4)12-8-19/h5-12H,13-17H2,1-4H3,(H,25,28)
InChIKeyVRZUALFDZNDYNG-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate (PubChem CID 5133072) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
PubChem CID5133072
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nametert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(C(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C24H31N3O4/c1-24(2,3)31-23(29)27-15-13-26(14-16-27)20-9-5-18(6-10-20)17-25-22(28)19-7-11-21(30-4)12-8-19/h5-12H,13-17H2,1-4H3,(H,25,28)
InChIKeyVRZUALFDZNDYNG-UHFFFAOYSA-N
XLogP3.68
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 3698617
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
methyl 4-[[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111242083
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 42858721
tert-butyl 4-[4-[(4-chlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162652866
tert-butyl 4-[4-[(methylcarbamoylamino)carbamoyl]phenyl]piperazine-1-carboxylate
CID 135261855
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
4-(4-methoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 18285766
tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
CID 118221132
tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
CID 113097949
tert-butyl 6-[(4-methoxyphenyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397872

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate (CID 5133072) is tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate is COc1ccc(C(=O)NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is VRZUALFDZNDYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-24(2,3)31-23(29)27-15-13-26(14-16-27)20-9-5-18(6-10-20)17-25-22(28)19-7-11-21(30-4)12-8-19/h5-12H,13-17H2,1-4H3,(H,25,28).
What are the key properties of tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 5133072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).