tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate

C21H33N3O5 — CID 171785558

IUPACtert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
SMILESCCOC(=O)CCNc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C21H33N3O5/c1-6-28-19(25)9-10-22-17-8-7-16(15-18(17)27-5)23-11-13-24(14-12-23)20(26)29-21(2,3)4/h7-8,15,22H,6,9-14H2,1-5H3
InChIKeyALDKZTVAWHWTMZ-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.12
Rot. Bonds7

About tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate (PubChem CID 171785558) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
PubChem CID171785558
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Nametert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
SMILESCCOC(=O)CCNc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C21H33N3O5/c1-6-28-19(25)9-10-22-17-8-7-16(15-18(17)27-5)23-11-13-24(14-12-23)20(26)29-21(2,3)4/h7-8,15,22H,6,9-14H2,1-5H3
InChIKeyALDKZTVAWHWTMZ-UHFFFAOYSA-N
XLogP3.12
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 123846105
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
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tert-butyl 4-[(3-ethoxy-3-oxopropyl)carbamoyl]piperazine-1-carboxylate
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CID 54446132
tert-butyl 4-[4-[[1-(2-ethoxy-2-oxoethyl)piperidine-4-carbonyl]amino]-3-[[2-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]acetyl]amino]phenyl]piperazine-1-carboxylate
CID 54364739
ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate
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CID 90272113
tert-butyl 6-[(3-ethoxy-3-oxopropyl)amino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398095
3-(2,5-dimethoxyanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109033715
tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 118105704
tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate (CID 171785558) is tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate is CCOC(=O)CCNc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC.
What is the InChIKey of tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate?
The InChIKey is ALDKZTVAWHWTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-6-28-19(25)9-10-22-17-8-7-16(15-18(17)27-5)23-11-13-24(14-12-23)20(26)29-21(2,3)4/h7-8,15,22H,6,9-14H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171785558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).