methyl 2-[(3-hexylbenzoyl)amino]acetate

C16H23NO3 — CID 138465630

IUPACmethyl 2-[(3-hexylbenzoyl)amino]acetate
SMILESCCCCCCc1cccc(C(=O)NCC(=O)OC)c1
InChIInChI=1S/C16H23NO3/c1-3-4-5-6-8-13-9-7-10-14(11-13)16(19)17-12-15(18)20-2/h7,9-11H,3-6,8,12H2,1-2H3,(H,17,19)
InChIKeyBRSMMCVBXPZDKW-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.71
Rot. Bonds8

About methyl 2-[(3-hexylbenzoyl)amino]acetate

methyl 2-[(3-hexylbenzoyl)amino]acetate (PubChem CID 138465630) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 2-[(3-hexylbenzoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-hexylbenzoyl)amino]acetate
PubChem CID138465630
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 2-[(3-hexylbenzoyl)amino]acetate
SMILESCCCCCCc1cccc(C(=O)NCC(=O)OC)c1
InChIInChI=1S/C16H23NO3/c1-3-4-5-6-8-13-9-7-10-14(11-13)16(19)17-12-15(18)20-2/h7,9-11H,3-6,8,12H2,1-2H3,(H,17,19)
InChIKeyBRSMMCVBXPZDKW-UHFFFAOYSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.71
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

N-(hydroxymethyl)-3-tetradecylbenzamide
CID 57272721
methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate
CID 60513877
N-butyl-3-(4-hydroxybutyl)benzamide
CID 54320849
3-octylbenzoate
CID 140615261
N-acetyl-3-octadec-7-enylbenzamide
CID 142668862
methyl 2-[(3-hydroxybenzoyl)amino]acetate
CID 578046
3-octadec-7-enylbenzoic acid
CID 142668812
acetyl 3-octylbenzoate
CID 57291540
N-[2-(ethylamino)-2-oxoethyl]-3-propylbenzamide
CID 71109879
N-hydroxy-N-methyl-3-tridecylbenzamide
CID 159220430
methyl 2-[(3-chlorobenzoyl)amino]acetate
CID 669189
sodium 3-pentylbenzoate
CID 169082106

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-hexylbenzoyl)amino]acetate?
The IUPAC name of methyl 2-[(3-hexylbenzoyl)amino]acetate (CID 138465630) is methyl 2-[(3-hexylbenzoyl)amino]acetate.
What is the SMILES notation for methyl 2-[(3-hexylbenzoyl)amino]acetate?
The canonical SMILES for methyl 2-[(3-hexylbenzoyl)amino]acetate is CCCCCCc1cccc(C(=O)NCC(=O)OC)c1.
What is the InChIKey of methyl 2-[(3-hexylbenzoyl)amino]acetate?
The InChIKey is BRSMMCVBXPZDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-4-5-6-8-13-9-7-10-14(11-13)16(19)17-12-15(18)20-2/h7,9-11H,3-6,8,12H2,1-2H3,(H,17,19).
What are the key properties of methyl 2-[(3-hexylbenzoyl)amino]acetate?
methyl 2-[(3-hexylbenzoyl)amino]acetate has a molecular weight of 277.36 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-hexylbenzoyl)amino]acetate is sourced from PubChem (CID 138465630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).