tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]-N-methylcarbamate

C19H27BrClN3O3 — CID 171916672

IUPACtert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]-N-methylcarbamate
SMILESCc1cc(Br)c(Cl)cc1NC(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27BrClN3O3/c1-12-10-14(20)15(21)11-16(12)22-17(25)24-8-6-13(7-9-24)23(5)18(26)27-19(2,3)4/h10-11,13H,6-9H2,1-5H3,(H,22,25)
InChIKeyGPVFNZJIKKKRPF-UHFFFAOYSA-N
MW460.80 g/mol
LogP5.27
Rot. Bonds2

About tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 171916672) has the molecular formula C19H27BrClN3O3 and a molecular weight of 460.80 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID171916672
Molecular FormulaC19H27BrClN3O3
Molecular Weight460.80 g/mol
Exact Mass459.09
IUPAC Nametert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]-N-methylcarbamate
SMILESCc1cc(Br)c(Cl)cc1NC(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27BrClN3O3/c1-12-10-14(20)15(21)11-16(12)22-17(25)24-8-6-13(7-9-24)23(5)18(26)27-19(2,3)4/h10-11,13H,6-9H2,1-5H3,(H,22,25)
InChIKeyGPVFNZJIKKKRPF-UHFFFAOYSA-N
XLogP5.27
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]carbamate
CID 171916671
N-(4-bromo-5-chloro-2-methylphenyl)-4-methylpiperidine-1-carboxamide
CID 171916668
N-(4-bromo-5-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 171916677
tert-butyl N-[1-[(3-chloro-4-methylphenyl)carbamoyl]piperidin-3-yl]-N-methylcarbamate
CID 75466771
tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 123842349
tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)piperidin-4-yl]-N-methylcarbamate
CID 171905752
tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate
CID 86898749
tert-butyl 4-[methoxycarbonyl(methyl)amino]piperidine-1-carboxylate
CID 18187514
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
methyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]cyclohexane-1-carboxylate
CID 175871812
tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 51131983
tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate
CID 171919341

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]-N-methylcarbamate (CID 171916672) is tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]-N-methylcarbamate is Cc1cc(Br)c(Cl)cc1NC(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is GPVFNZJIKKKRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrClN3O3/c1-12-10-14(20)15(21)11-16(12)22-17(25)24-8-6-13(7-9-24)23(5)18(26)27-19(2,3)4/h10-11,13H,6-9H2,1-5H3,(H,22,25).
What are the key properties of tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 460.80 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 171916672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).