2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid

C16H22N2O3 — CID 77061287

IUPAC2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)C=Cc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-4-13(16(20)21)11-17-15(19)10-7-12-5-8-14(9-6-12)18(2)3/h5-10,13H,4,11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyTWJHYINYWQGHDF-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.99
Rot. Bonds7

About 2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid

2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid (PubChem CID 77061287) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid
PubChem CID77061287
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)C=Cc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-4-13(16(20)21)11-17-15(19)10-7-12-5-8-14(9-6-12)18(2)3/h5-10,13H,4,11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyTWJHYINYWQGHDF-UHFFFAOYSA-N
XLogP1.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(4-fluorophenyl)prop-2-enoylamino]methyl]butanoic acid
CID 77061171
3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide
CID 73010677
2-[[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 115344383
2-[[[4-(dimethylamino)benzoyl]amino]methyl]butanoic acid
CID 65217567
(E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 39399219
(E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 39962305
2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid
CID 77061172
3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 115427323
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
(2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid
CID 79009478
tris((E)-N-[(2R)-2-hydroxybutyl]-3-phenylprop-2-enamide);hydrate
CID 139062706
3-[4-(dimethylamino)phenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252202

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid (CID 77061287) is 2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid is CCC(CNC(=O)C=Cc1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid?
The InChIKey is TWJHYINYWQGHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-13(16(20)21)11-17-15(19)10-7-12-5-8-14(9-6-12)18(2)3/h5-10,13H,4,11H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid?
2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid is sourced from PubChem (CID 77061287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).