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

C18H25BrClN3O3 — CID 171916671

IUPACtert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]carbamate
SMILESCc1cc(Br)c(Cl)cc1NC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25BrClN3O3/c1-11-9-13(19)14(20)10-15(11)22-16(24)23-7-5-12(6-8-23)21-17(25)26-18(2,3)4/h9-10,12H,5-8H2,1-4H3,(H,21,25)(H,22,24)
InChIKeyFBJWCRATQNNCEU-UHFFFAOYSA-N
MW446.77 g/mol
LogP4.93
Rot. Bonds2

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

tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]carbamate (PubChem CID 171916671) has the molecular formula C18H25BrClN3O3 and a molecular weight of 446.77 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]carbamate
PubChem CID171916671
Molecular FormulaC18H25BrClN3O3
Molecular Weight446.77 g/mol
Exact Mass445.08
IUPAC Nametert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]carbamate
SMILESCc1cc(Br)c(Cl)cc1NC(=O)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25BrClN3O3/c1-11-9-13(19)14(20)10-15(11)22-16(24)23-7-5-12(6-8-23)21-17(25)26-18(2,3)4/h9-10,12H,5-8H2,1-4H3,(H,21,25)(H,22,24)
InChIKeyFBJWCRATQNNCEU-UHFFFAOYSA-N
XLogP4.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.77
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]-N-methylcarbamate
CID 171916672
N-(4-bromo-5-chloro-2-methylphenyl)-4-methylpiperidine-1-carboxamide
CID 171916668
tert-butyl N-[1-[[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]carbamate
CID 171919341
N-(4-bromo-5-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 171916677
tert-butyl N-[1-[(4-propan-2-ylphenyl)carbamoyl]piperidin-4-yl]carbamate
CID 46262425
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
tert-butyl N-[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamate
CID 110874414
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
tert-butyl N-[1-[1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 60512452
tert-butyl N-[1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidin-4-yl]carbamate
CID 55736323
tert-butyl N-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]carbamate
CID 55972015
tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate
CID 171934603

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]carbamate (CID 171916671) is tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]carbamate is Cc1cc(Br)c(Cl)cc1NC(=O)N1CCC(NC(=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]carbamate?
The InChIKey is FBJWCRATQNNCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrClN3O3/c1-11-9-13(19)14(20)10-15(11)22-16(24)23-7-5-12(6-8-23)21-17(25)26-18(2,3)4/h9-10,12H,5-8H2,1-4H3,(H,21,25)(H,22,24).
What are the key properties of tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(4-bromo-5-chloro-2-methylphenyl)carbamoyl]piperidin-4-yl]carbamate has a molecular weight of 446.77 g/mol, XLogP of 4.93, 2 rotatable bonds, 2 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]carbamate is sourced from PubChem (CID 171916671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).