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

C16H22BrN3O3 — CID 109029092

IUPACethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNc2ccccc2Br)CC1
InChIInChI=1S/C16H22BrN3O3/c1-2-23-16(22)20-11-9-19(10-12-20)15(21)7-8-18-14-6-4-3-5-13(14)17/h3-6,18H,2,7-12H2,1H3
InChIKeyIMIKAYXDYSOBDV-UHFFFAOYSA-N
MW384.27 g/mol
LogP2.55
Rot. Bonds5

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

ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate (PubChem CID 109029092) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate
PubChem CID109029092
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Nameethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNc2ccccc2Br)CC1
InChIInChI=1S/C16H22BrN3O3/c1-2-23-16(22)20-11-9-19(10-12-20)15(21)7-8-18-14-6-4-3-5-13(14)17/h3-6,18H,2,7-12H2,1H3
InChIKeyIMIKAYXDYSOBDV-UHFFFAOYSA-N
XLogP2.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029054
ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate
CID 109029120
ethyl 4-[3-(5-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029055
ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate
CID 109029107
ethyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]amino]benzoate
CID 109017613
ethyl 4-[3-(5-chloro-2-methoxyanilino)propanoyl]piperazine-1-carboxylate
CID 47824668
ethyl 4-[3-[4-(diethylamino)-2-methylanilino]propanoyl]piperazine-1-carboxylate
CID 109029114
ethyl 4-[3-(1-phenylethylamino)propanoyl]piperazine-1-carboxylate
CID 109020253
ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate
CID 109029083
ethyl 4-[2-(2-fluoroanilino)acetyl]piperazine-1-carboxylate
CID 109003873
ethyl 4-[2-(2-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 109003881
ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 49132871

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate (CID 109029092) is ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCNc2ccccc2Br)CC1.
What is the InChIKey of ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate?
The InChIKey is IMIKAYXDYSOBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c1-2-23-16(22)20-11-9-19(10-12-20)15(21)7-8-18-14-6-4-3-5-13(14)17/h3-6,18H,2,7-12H2,1H3.
What are the key properties of ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 2.55, 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-bromoanilino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 109029092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).