methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate

C14H17BrClNO3 — CID 103841612

IUPACmethyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H17BrClNO3/c1-20-13(18)5-3-2-4-8-17-14(19)10-6-7-12(16)11(15)9-10/h6-7,9H,2-5,8H2,1H3,(H,17,19)
InChIKeyJDHUALIDZCKYFY-UHFFFAOYSA-N
MW362.65 g/mol
LogP3.57
Rot. Bonds7

About methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate

methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate (PubChem CID 103841612) has the molecular formula C14H17BrClNO3 and a molecular weight of 362.65 g/mol. Its IUPAC name is methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate
PubChem CID103841612
Molecular FormulaC14H17BrClNO3
Molecular Weight362.65 g/mol
Exact Mass361.01
IUPAC Namemethyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H17BrClNO3/c1-20-13(18)5-3-2-4-8-17-14(19)10-6-7-12(16)11(15)9-10/h6-7,9H,2-5,8H2,1H3,(H,17,19)
InChIKeyJDHUALIDZCKYFY-UHFFFAOYSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 110610259
5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid
CID 107997905
3-bromo-4-chloro-N-(5-iodopentyl)benzamide
CID 107994465
N-(5-amino-5-sulfanylidenepentyl)-3-bromo-4-chlorobenzamide
CID 114025855
methyl 6-[(3-chlorobenzoyl)amino]hexanoate
CID 43404554
3-bromo-4-chloro-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
CID 103841799
methyl 6-[(2,6-dichloropyridine-4-carbonyl)amino]hexanoate
CID 103605118
methyl 7-[(4-acetylbenzoyl)amino]heptanoate
CID 163207825
3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide
CID 103842015
methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate
CID 114003913
methyl 6-[(3-amino-4-methylbenzoyl)amino]hexanoate
CID 110488216
methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate
CID 91659527

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate?
The IUPAC name of methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate (CID 103841612) is methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate is COC(=O)CCCCCNC(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate?
The InChIKey is JDHUALIDZCKYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3/c1-20-13(18)5-3-2-4-8-17-14(19)10-6-7-12(16)11(15)9-10/h6-7,9H,2-5,8H2,1H3,(H,17,19).
What are the key properties of methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate?
methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate has a molecular weight of 362.65 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate is sourced from PubChem (CID 103841612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).