tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate

C16H24BrN3O3 — CID 107873195

IUPACtert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate
SMILESCc1c(N)cc(Br)cc1C(=O)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H24BrN3O3/c1-10-12(8-11(17)9-13(10)18)14(21)19-6-5-7-20-15(22)23-16(2,3)4/h8-9H,5-7,18H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyRZKVPYJSSNJBIR-UHFFFAOYSA-N
MW386.29 g/mol
LogP2.98
Rot. Bonds5

About tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate

tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate (PubChem CID 107873195) has the molecular formula C16H24BrN3O3 and a molecular weight of 386.29 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate
PubChem CID107873195
Molecular FormulaC16H24BrN3O3
Molecular Weight386.29 g/mol
Exact Mass385.10
IUPAC Nametert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate
SMILESCc1c(N)cc(Br)cc1C(=O)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H24BrN3O3/c1-10-12(8-11(17)9-13(10)18)14(21)19-6-5-7-20-15(22)23-16(2,3)4/h8-9H,5-7,18H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyRZKVPYJSSNJBIR-UHFFFAOYSA-N
XLogP2.98
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-N-(2-methoxyethyl)-2-methylbenzamide
CID 107871969
3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide
CID 114011315
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611
3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 107872781
tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
CID 104932578
tert-butyl N-[3-[(5-amino-2-fluoro-3-methylbenzoyl)amino]propyl]carbamate
CID 103296906
3-amino-5-bromo-N-tert-butyl-2-methylbenzamide
CID 107871965
tert-butyl N-[(5S)-5-(2-amino-4-bromo-6-methylanilino)hexyl]carbamate
CID 175520983
3-amino-5-bromo-N-[3-(diethylamino)-3-oxopropyl]-2-methylbenzamide
CID 107872306
tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate
CID 130257081
3-amino-5-bromo-N-(2-hydroxy-2-methylpentyl)-2-methylbenzamide
CID 106289286
tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate
CID 104932608

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate (CID 107873195) is tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate is Cc1c(N)cc(Br)cc1C(=O)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate?
The InChIKey is RZKVPYJSSNJBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O3/c1-10-12(8-11(17)9-13(10)18)14(21)19-6-5-7-20-15(22)23-16(2,3)4/h8-9H,5-7,18H2,1-4H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate?
tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate has a molecular weight of 386.29 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate is sourced from PubChem (CID 107873195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).