tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate

C17H23BrCl2N2O2 — CID 114001569

IUPACtert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(Br)c(Cl)c2Cl)CC1
InChIInChI=1S/C17H23BrCl2N2O2/c1-17(2,3)24-16(23)22-8-6-11(7-9-22)10-21-13-5-4-12(18)14(19)15(13)20/h4-5,11,21H,6-10H2,1-3H3
InChIKeyKVPGHLSQVXDDHI-UHFFFAOYSA-N
MW438.19 g/mol
LogP5.81
Rot. Bonds3

About tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate (PubChem CID 114001569) has the molecular formula C17H23BrCl2N2O2 and a molecular weight of 438.19 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate
PubChem CID114001569
Molecular FormulaC17H23BrCl2N2O2
Molecular Weight438.19 g/mol
Exact Mass436.03
IUPAC Nametert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(Br)c(Cl)c2Cl)CC1
InChIInChI=1S/C17H23BrCl2N2O2/c1-17(2,3)24-16(23)22-8-6-11(7-9-22)10-21-13-5-4-12(18)14(19)15(13)20/h4-5,11,21H,6-10H2,1-3H3
InChIKeyKVPGHLSQVXDDHI-UHFFFAOYSA-N
XLogP5.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.19
LogP ≤ 55.81
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

4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
CID 156761300
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-[[(6-chloro-3-cyclopropylpyridazin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 155594602
ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate
CID 107787982
2-(4-bromo-2,3-dichloroanilino)-N-(cyclopropylmethyl)acetamide
CID 113429963
tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
CID 103759205
tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate
CID 168595044
tert-butyl 4-[[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 164598987
tert-butyl 4-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103730296

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate (CID 114001569) is tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2ccc(Br)c(Cl)c2Cl)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate?
The InChIKey is KVPGHLSQVXDDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrCl2N2O2/c1-17(2,3)24-16(23)22-8-6-11(7-9-22)10-21-13-5-4-12(18)14(19)15(13)20/h4-5,11,21H,6-10H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate has a molecular weight of 438.19 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 114001569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).