undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate

C22H35NO3 — CID 91710673

IUPACundecyl 2-[methyl-(3-methylbenzoyl)amino]acetate
SMILESCCCCCCCCCCCOC(=O)CN(C)C(=O)c1cccc(C)c1
InChIInChI=1S/C22H35NO3/c1-4-5-6-7-8-9-10-11-12-16-26-21(24)18-23(3)22(25)20-15-13-14-19(2)17-20/h13-15,17H,4-12,16,18H2,1-3H3
InChIKeyPGJXBUZFSGJFPE-UHFFFAOYSA-N
MW361.53 g/mol
LogP5.14
Rot. Bonds13

About undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate

undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate (PubChem CID 91710673) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Nameundecyl 2-[methyl-(3-methylbenzoyl)amino]acetate
PubChem CID91710673
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Nameundecyl 2-[methyl-(3-methylbenzoyl)amino]acetate
SMILESCCCCCCCCCCCOC(=O)CN(C)C(=O)c1cccc(C)c1
InChIInChI=1S/C22H35NO3/c1-4-5-6-7-8-9-10-11-12-16-26-21(24)18-23(3)22(25)20-15-13-14-19(2)17-20/h13-15,17H,4-12,16,18H2,1-3H3
InChIKeyPGJXBUZFSGJFPE-UHFFFAOYSA-N
XLogP5.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710670
decyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710672
octyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715450
hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715049
pentyl 2-[(3-fluorobenzoyl)-methylamino]acetate
CID 91711909
pentyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715426
butyl 2-[methyl-(4-methylbenzoyl)amino]acetate
CID 91710677
decyl 2-[(4-chlorobenzoyl)-methylamino]acetate
CID 91716470
heptyl 2-[(4-chlorobenzoyl)-methylamino]acetate
CID 91716467
undecyl 2-[(4-fluorobenzoyl)-methylamino]acetate
CID 91711919
heptadecyl 3-methylbenzoate
CID 530478
dodecyl 2-[(4-methoxybenzoyl)-methylamino]acetate
CID 91715321

Frequently Asked Questions

What is the IUPAC name of undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate?
The IUPAC name of undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate (CID 91710673) is undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate.
What is the SMILES notation for undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate?
The canonical SMILES for undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate is CCCCCCCCCCCOC(=O)CN(C)C(=O)c1cccc(C)c1.
What is the InChIKey of undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate?
The InChIKey is PGJXBUZFSGJFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-4-5-6-7-8-9-10-11-12-16-26-21(24)18-23(3)22(25)20-15-13-14-19(2)17-20/h13-15,17H,4-12,16,18H2,1-3H3.
What are the key properties of undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate?
undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate has a molecular weight of 361.53 g/mol, XLogP of 5.14, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate is sourced from PubChem (CID 91710673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).