2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid

C15H19N3O3 — CID 81311145

IUPAC2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
SMILESCC(C#N)CN(C)C(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C15H19N3O3/c1-11(8-16)10-18(2)15(21)17-9-13-6-4-3-5-12(13)7-14(19)20/h3-6,11H,7,9-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyOFIKANVISQVLEJ-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.61
Rot. Bonds6

About 2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid

2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid (PubChem CID 81311145) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
PubChem CID81311145
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
SMILESCC(C#N)CN(C)C(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C15H19N3O3/c1-11(8-16)10-18(2)15(21)17-9-13-6-4-3-5-12(13)7-14(19)20/h3-6,11H,7,9-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyOFIKANVISQVLEJ-UHFFFAOYSA-N
XLogP1.61
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[[2-hydroxypropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
CID 81318509
2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
CID 81317762
3-[(2-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 64694951
2-[2-(aminomethyl)phenyl]-N-(2-cyanopropyl)-N-methylacetamide
CID 81318252
1-(2-cyanopropyl)-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
CID 51084556
1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
CID 94171885
2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid
CID 81318490
2-[2-[(1-cyanoethylsulfonylamino)methyl]phenyl]acetic acid
CID 81318553
2-bromo-N-(2-cyanopropyl)-N-methylbenzamide
CID 55021092
N-(2-cyanopropyl)-N,2-dimethyl-2-phenylpropanamide
CID 54990418
2-[2-[[[2-[acetyl(methyl)amino]acetyl]amino]methyl]phenyl]acetic acid
CID 81318110
N-(2-cyanopropyl)-N,2,6-trimethylbenzamide
CID 113258335

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid (CID 81311145) is 2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid is CC(C#N)CN(C)C(=O)NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid?
The InChIKey is OFIKANVISQVLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11(8-16)10-18(2)15(21)17-9-13-6-4-3-5-12(13)7-14(19)20/h3-6,11H,7,9-10H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid?
2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid has a molecular weight of 289.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 81311145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).