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

C17H24ClN3O3 — CID 109029054

IUPACethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNc2cccc(Cl)c2C)CC1
InChIInChI=1S/C17H24ClN3O3/c1-3-24-17(23)21-11-9-20(10-12-21)16(22)7-8-19-15-6-4-5-14(18)13(15)2/h4-6,19H,3,7-12H2,1-2H3
InChIKeyHJHXIUOSVJPFQH-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.75
Rot. Bonds5

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

ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate (PubChem CID 109029054) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
PubChem CID109029054
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Nameethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNc2cccc(Cl)c2C)CC1
InChIInChI=1S/C17H24ClN3O3/c1-3-24-17(23)21-11-9-20(10-12-21)16(22)7-8-19-15-6-4-5-14(18)13(15)2/h4-6,19H,3,7-12H2,1-2H3
InChIKeyHJHXIUOSVJPFQH-UHFFFAOYSA-N
XLogP2.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate
CID 109029107
ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate
CID 109029092
3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030442
ethyl 4-[3-(5-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029055
ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate
CID 109029083
3-(3-chloro-2-methylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109029997
ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate
CID 47824668
ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate
CID 109029120
ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163413
3-(2,3-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 109013836
2-(3-chloro-2-methylanilino)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995630
3-(2,6-dichloroanilino)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017608

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate (CID 109029054) is ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCNc2cccc(Cl)c2C)CC1.
What is the InChIKey of ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate?
The InChIKey is HJHXIUOSVJPFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-3-24-17(23)21-11-9-20(10-12-21)16(22)7-8-19-15-6-4-5-14(18)13(15)2/h4-6,19H,3,7-12H2,1-2H3.
What are the key properties of ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 109029054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).