methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate

C16H22ClNO3 — CID 43404503

IUPACmethyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCc1ccccc1Cl
InChIInChI=1S/C16H22ClNO3/c1-21-16(20)9-3-2-6-12-18-15(19)11-10-13-7-4-5-8-14(13)17/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,18,19)
InChIKeyWVESTISVRYPPHT-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.12
Rot. Bonds9

About methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate

methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate (PubChem CID 43404503) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate
PubChem CID43404503
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Namemethyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CCc1ccccc1Cl
InChIInChI=1S/C16H22ClNO3/c1-21-16(20)9-3-2-6-12-18-15(19)11-10-13-7-4-5-8-14(13)17/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,18,19)
InChIKeyWVESTISVRYPPHT-UHFFFAOYSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.12
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

methyl 6-[3-(2-hydroxyphenyl)propanoylamino]hexanoate
CID 43423411
N-(3-aminopropyl)-3-(2-chlorophenyl)propanamide
CID 94687820
4-(2-chlorophenyl)-N-(4-methoxybutyl)butanamide
CID 110610239
methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 111175263
N-(4-acetamidobutyl)-4-(2-chlorophenyl)butanamide
CID 110609861
N-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide
CID 110607257
N-[3-(2-chlorophenyl)propyl]-3-(2,4-dichlorophenyl)propanamide
CID 100608161
3-(2-chlorophenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]propanamide
CID 108934902
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
3-(2-chlorophenyl)-N-(3-hydroxy-4-methoxybutyl)propanamide
CID 103876817
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
methyl 6-[[2-(4-chlorophenoxy)acetyl]amino]hexanoate
CID 43404589

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate?
The IUPAC name of methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate (CID 43404503) is methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate.
What is the SMILES notation for methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate?
The canonical SMILES for methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate is COC(=O)CCCCCNC(=O)CCc1ccccc1Cl.
What is the InChIKey of methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate?
The InChIKey is WVESTISVRYPPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-21-16(20)9-3-2-6-12-18-15(19)11-10-13-7-4-5-8-14(13)17/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,18,19).
What are the key properties of methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate?
methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate has a molecular weight of 311.81 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate is sourced from PubChem (CID 43404503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).