tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate

C22H33N3O5 — CID 174426041

IUPACtert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)CCCN1CCN(C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C22H33N3O5/c1-5-29-19(26)7-6-12-24-13-15-25(16-14-24)21(28)23-18-10-8-17(9-11-18)20(27)30-22(2,3)4/h8-11H,5-7,12-16H2,1-4H3,(H,23,28)
InChIKeyAZWODNNEBWOAJB-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.13
Rot. Bonds7

About tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate

tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 174426041) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID174426041
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Nametert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)CCCN1CCN(C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C22H33N3O5/c1-5-29-19(26)7-6-12-24-13-15-25(16-14-24)21(28)23-18-10-8-17(9-11-18)20(27)30-22(2,3)4/h8-11H,5-7,12-16H2,1-4H3,(H,23,28)
InChIKeyAZWODNNEBWOAJB-UHFFFAOYSA-N
XLogP3.13
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

tert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate
CID 68965317
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 55741049
ethyl 4-[4-(4-hydroxybenzoyl)piperazin-1-yl]butanoate
CID 10781955
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
N-(4-methylphenyl)-4-pentylpiperazine-1-carboxamide
CID 17184975
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191
tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
CID 14774610
ethyl 4-[[4-[2-(N-methylanilino)-2-oxoethyl]piperazine-1-carbonyl]amino]benzoate
CID 3797605
tert-butyl 4-(3-ethoxy-3-oxopropyl)piperazine-1-carboxylate
CID 23000690
4-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]benzoic acid
CID 61202930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate (CID 174426041) is tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate is CCOC(=O)CCCN1CCN(C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is AZWODNNEBWOAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-5-29-19(26)7-6-12-24-13-15-25(16-14-24)21(28)23-18-10-8-17(9-11-18)20(27)30-22(2,3)4/h8-11H,5-7,12-16H2,1-4H3,(H,23,28).
What are the key properties of tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate?
tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 419.52 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-ethoxy-4-oxobutyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 174426041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).