ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate

C16H21Cl2N3O3 — CID 109029107

IUPACethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl2N3O3/c1-2-24-16(23)21-9-7-20(8-10-21)15(22)5-6-19-14-4-3-12(17)11-13(14)18/h3-4,11,19H,2,5-10H2,1H3
InChIKeyDMOHOEWOZFBBFQ-UHFFFAOYSA-N
MW374.27 g/mol
LogP3.10
Rot. Bonds5

About ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate

ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate (PubChem CID 109029107) has the molecular formula C16H21Cl2N3O3 and a molecular weight of 374.27 g/mol. Its IUPAC name is ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate
PubChem CID109029107
Molecular FormulaC16H21Cl2N3O3
Molecular Weight374.27 g/mol
Exact Mass373.10
IUPAC Nameethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl2N3O3/c1-2-24-16(23)21-9-7-20(8-10-21)15(22)5-6-19-14-4-3-12(17)11-13(14)18/h3-4,11,19H,2,5-10H2,1H3
InChIKeyDMOHOEWOZFBBFQ-UHFFFAOYSA-N
XLogP3.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(5-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029055
ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate
CID 47824668
3-(2,4-dichloroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013396
ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate
CID 109029120
ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029054
ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate
CID 109029083
ethyl 4-[2-(2,4-dichloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108502954
3-(2,4-dichloroanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109029884
ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate
CID 109029114
ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate
CID 109029092
1-(azetidin-1-yl)-3-(5-chloro-2-methoxyanilino)propan-1-one
CID 75418068
ethyl 3-(4-chloro-2-iodoanilino)propanoate
CID 107634917

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate (CID 109029107) is ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCNc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate?
The InChIKey is DMOHOEWOZFBBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O3/c1-2-24-16(23)21-9-7-20(8-10-21)15(22)5-6-19-14-4-3-12(17)11-13(14)18/h3-4,11,19H,2,5-10H2,1H3.
What are the key properties of ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate has a molecular weight of 374.27 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 109029107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).