ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate

C17H24ClN3O4 — CID 47824668

IUPACethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNc2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C17H24ClN3O4/c1-3-25-17(23)21-10-8-20(9-11-21)16(22)6-7-19-14-12-13(18)4-5-15(14)24-2/h4-5,12,19H,3,6-11H2,1-2H3
InChIKeyUDUJMDRWFUPAFZ-UHFFFAOYSA-N
MW369.85 g/mol
LogP2.45
Rot. Bonds6

About ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate

ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate (PubChem CID 47824668) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate
PubChem CID47824668
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Nameethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNc2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C17H24ClN3O4/c1-3-25-17(23)21-10-8-20(9-11-21)16(22)6-7-19-14-12-13(18)4-5-15(14)24-2/h4-5,12,19H,3,6-11H2,1-2H3
InChIKeyUDUJMDRWFUPAFZ-UHFFFAOYSA-N
XLogP2.45
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-(5-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029055
1-(azetidin-1-yl)-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 75418068
ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate
CID 109029107
3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027259
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride
CID 119413450
3-(5-chloro-2-methoxyanilino)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561086
ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate
CID 109029120
ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate
CID 109029083
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 120655428
N-(2-aminoethyl)-3-(5-chloro-2-methoxyanilino)propanamide;dihydrochloride
CID 119385515
ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029054
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(5-chloro-2-methoxyanilino)propan-1-one;dihydrochloride
CID 119634623

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate (CID 47824668) is ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCNc2cc(Cl)ccc2OC)CC1.
What is the InChIKey of ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate?
The InChIKey is UDUJMDRWFUPAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-3-25-17(23)21-10-8-20(9-11-21)16(22)6-7-19-14-12-13(18)4-5-15(14)24-2/h4-5,12,19H,3,6-11H2,1-2H3.
What are the key properties of ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 47824668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).