ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate

C14H17BrCl2N2O2 — CID 107787982

IUPACethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(Br)c(Cl)c2Cl)CC1
InChIInChI=1S/C14H17BrCl2N2O2/c1-2-21-14(20)19-7-5-9(6-8-19)18-11-4-3-10(15)12(16)13(11)17/h3-4,9,18H,2,5-8H2,1H3
InChIKeyHSNKCWXEEKIZIN-UHFFFAOYSA-N
MW396.11 g/mol
LogP4.79
Rot. Bonds3

About ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate

ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate (PubChem CID 107787982) has the molecular formula C14H17BrCl2N2O2 and a molecular weight of 396.11 g/mol. Its IUPAC name is ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate
PubChem CID107787982
Molecular FormulaC14H17BrCl2N2O2
Molecular Weight396.11 g/mol
Exact Mass393.99
IUPAC Nameethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccc(Br)c(Cl)c2Cl)CC1
InChIInChI=1S/C14H17BrCl2N2O2/c1-2-21-14(20)19-7-5-9(6-8-19)18-11-4-3-10(15)12(16)13(11)17/h3-4,9,18H,2,5-8H2,1H3
InChIKeyHSNKCWXEEKIZIN-UHFFFAOYSA-N
XLogP4.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.11
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,4-dibromoanilino)piperidine-1-carboxylate
CID 43780824
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate
CID 168651983
ethyl 4-(2-ethoxyanilino)piperidine-1-carboxylate
CID 43758190
ethyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 62482125
ethyl 4-(3-bromo-4-fluoroanilino)piperidine-1-carboxylate
CID 115909453
ethyl 4-(4-fluoro-2-iodoanilino)piperidine-1-carboxylate
CID 79768815
ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 114901382
ethyl 4-[2-[(1-amino-2-chloroethylidene)amino]-4-chloroanilino]piperidine-1-carboxylate
CID 169368878
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
ethyl 4-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329550
ethyl 4-(4-fluoro-2-nitrosoanilino)piperidine-1-carboxylate
CID 89064489

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate (CID 107787982) is ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccc(Br)c(Cl)c2Cl)CC1.
What is the InChIKey of ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate?
The InChIKey is HSNKCWXEEKIZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrCl2N2O2/c1-2-21-14(20)19-7-5-9(6-8-19)18-11-4-3-10(15)12(16)13(11)17/h3-4,9,18H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate?
ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate has a molecular weight of 396.11 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 107787982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).