3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid

C15H23N3O3 — CID 62852293

IUPAC3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1ccccc1CNC
InChIInChI=1S/C15H23N3O3/c1-4-18(10-11(2)14(19)20)15(21)17-13-8-6-5-7-12(13)9-16-3/h5-8,11,16H,4,9-10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyQLRUEDSKVIIJKV-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.98
Rot. Bonds7

About 3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid

3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid (PubChem CID 62852293) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid
PubChem CID62852293
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1ccccc1CNC
InChIInChI=1S/C15H23N3O3/c1-4-18(10-11(2)14(19)20)15(21)17-13-8-6-5-7-12(13)9-16-3/h5-8,11,16H,4,9-10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyQLRUEDSKVIIJKV-UHFFFAOYSA-N
XLogP1.98
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851934
3-[2-[[ethyl(2-methylpropyl)carbamoyl]amino]phenyl]propanoic acid
CID 107273985
3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851774
3-[ethyl-[(4-fluorophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62828090
3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852285
1,1-diethyl-3-(2-propylphenyl)urea
CID 113233204
3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851757
3-[ethyl(1-phenylpropylcarbamoyl)amino]-2-methylpropanoic acid
CID 62854117
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
N-[2-(methylaminomethyl)phenyl]-2-phenylacetamide
CID 43601028
3-[ethyl-[(4-propylphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62851938
3-[(3-carbamoylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107809460

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid (CID 62852293) is 3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)Nc1ccccc1CNC.
What is the InChIKey of 3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is QLRUEDSKVIIJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-4-18(10-11(2)14(19)20)15(21)17-13-8-6-5-7-12(13)9-16-3/h5-8,11,16H,4,9-10H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid?
3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 293.37 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62852293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).