methyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate

C15H21NO3 — CID 54898933

IUPACmethyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H21NO3/c1-5-16(9-8-14(17)19-4)15(18)13-7-6-11(2)12(3)10-13/h6-7,10H,5,8-9H2,1-4H3
InChIKeyJLNYACLABKDREH-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.33
Rot. Bonds5

About methyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate

methyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate (PubChem CID 54898933) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate
PubChem CID54898933
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H21NO3/c1-5-16(9-8-14(17)19-4)15(18)13-7-6-11(2)12(3)10-13/h6-7,10H,5,8-9H2,1-4H3
InChIKeyJLNYACLABKDREH-UHFFFAOYSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-(3-methoxy-4-methylbenzoyl)amino]propanoic acid
CID 54898498
methyl 3-[ethyl-(3-fluorobenzoyl)amino]propanoate
CID 54898552
methyl 3-[ethyl-(4-propan-2-ylbenzoyl)amino]propanoate
CID 61008740
methyl 3-[(3,5-dimethoxybenzoyl)-ethylamino]propanoate
CID 61007489
methyl 3-[ethyl-(2-fluoropyridine-4-carbonyl)amino]propanoate
CID 103633415
methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate
CID 80973104
methyl 3-[[4-(carbamoylamino)benzoyl]-ethylamino]propanoate
CID 61011169
methyl 3-[ethyl-[3-(trifluoromethyl)benzoyl]amino]propanoate
CID 61011016
methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate
CID 103873122
N,N-diethyl-4-methoxy-3-methylbenzamide
CID 10353462
N-(3-amino-3-hydroxyiminopropyl)-N-ethyl-3-methoxy-4-methylbenzamide
CID 76910609
3-[ethyl-(3-fluoro-4-methoxybenzoyl)amino]propanoic acid
CID 54898966

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate?
The IUPAC name of methyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate (CID 54898933) is methyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate?
The canonical SMILES for methyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate is CCN(CCC(=O)OC)C(=O)c1ccc(C)c(C)c1.
What is the InChIKey of methyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate?
The InChIKey is JLNYACLABKDREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-16(9-8-14(17)19-4)15(18)13-7-6-11(2)12(3)10-13/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of methyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate?
methyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate has a molecular weight of 263.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate is sourced from PubChem (CID 54898933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).