ethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate

C14H25N3O4 — CID 121478243

IUPACethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate
SMILESCCCC(=O)/N=C(/NC(=O)CCC)N(C)CC(=O)OCC
InChIInChI=1S/C14H25N3O4/c1-5-8-11(18)15-14(16-12(19)9-6-2)17(4)10-13(20)21-7-3/h5-10H2,1-4H3,(H,15,16,18,19)
InChIKeyKQWNUUSWVDFVGM-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.08
Rot. Bonds7

About ethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate

ethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate (PubChem CID 121478243) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate
PubChem CID121478243
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Nameethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate
SMILESCCCC(=O)/N=C(/NC(=O)CCC)N(C)CC(=O)OCC
InChIInChI=1S/C14H25N3O4/c1-5-8-11(18)15-14(16-12(19)9-6-2)17(4)10-13(20)21-7-3/h5-10H2,1-4H3,(H,15,16,18,19)
InChIKeyKQWNUUSWVDFVGM-UHFFFAOYSA-N
XLogP1.08
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[methyl(propylcarbamoyl)amino]acetate
CID 10241951
ethyl 2-[3-chloropropanoylcarbamoyl(propyl)amino]acetate
CID 55006234
ethyl 2-[carbonochloridoyl(methyl)amino]acetate
CID 134306024
(2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid
CID 155530849
ethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate
CID 158295873
ethyl 4-[methyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobutanoate
CID 60659458
(2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid
CID 10051757
ethyl 4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoate
CID 43407383
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
ethyl 2-[[2-[acetyl(methyl)amino]acetyl]-methylamino]acetate
CID 55207593
ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate
CID 14401485

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate (CID 121478243) is ethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate is CCCC(=O)/N=C(/NC(=O)CCC)N(C)CC(=O)OCC.
What is the InChIKey of ethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate?
The InChIKey is KQWNUUSWVDFVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-5-8-11(18)15-14(16-12(19)9-6-2)17(4)10-13(20)21-7-3/h5-10H2,1-4H3,(H,15,16,18,19).
What are the key properties of ethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate?
ethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate has a molecular weight of 299.37 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[N,N'-di(butanoyl)carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 121478243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).