methyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate

C15H20ClNO4 — CID 43404589

IUPACmethyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO4/c1-20-15(19)5-3-2-4-10-17-14(18)11-21-13-8-6-12(16)7-9-13/h6-9H,2-5,10-11H2,1H3,(H,17,18)
InChIKeyOMRYARLDUNNTRQ-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.57
Rot. Bonds9

About methyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate

methyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate (PubChem CID 43404589) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is methyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate
PubChem CID43404589
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Namemethyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO4/c1-20-15(19)5-3-2-4-10-17-14(18)11-21-13-8-6-12(16)7-9-13/h6-9H,2-5,10-11H2,1H3,(H,17,18)
InChIKeyOMRYARLDUNNTRQ-UHFFFAOYSA-N
XLogP2.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorobutyl)-2-(4-chlorophenoxy)acetamide
CID 106845414
2-(4-chlorophenoxy)-N-(5-iodopentyl)acetamide
CID 107322523
methyl N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]carbamate
CID 108573294
methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate
CID 106484765
2-[4-(4-chlorobenzoyl)phenoxy]-N-(3-methoxypropyl)acetamide
CID 51141743
methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate
CID 9019829
2-(4-chlorophenoxy)-N-(3-cyanopropyl)acetamide
CID 62668489
N-(3-amino-4-methylpent-3-enyl)-2-(4-chlorophenoxy)acetamide
CID 137400318
methyl 6-[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]hexanoate
CID 155168644
2-(4-chlorophenoxy)-N-[2-(propylamino)ethyl]acetamide
CID 62658790
N-(8-oxononyl)-2-phenoxyacetamide
CID 157092159
N-[4-(4-chlorophenoxy)butyl]-2-(4-nitrophenoxy)acetamide
CID 24552477

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate?
The IUPAC name of methyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate (CID 43404589) is methyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate is COC(=O)CCCCCNC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of methyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate?
The InChIKey is OMRYARLDUNNTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-20-15(19)5-3-2-4-10-17-14(18)11-21-13-8-6-12(16)7-9-13/h6-9H,2-5,10-11H2,1H3,(H,17,18).
What are the key properties of methyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate?
methyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate has a molecular weight of 313.78 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate is sourced from PubChem (CID 43404589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).