3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid

C16H19N3O2 — CID 76985350

IUPAC3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1cccc(C=CC(=O)O)c1)Cc1nccn1C
InChIInChI=1S/C16H19N3O2/c1-18(12-15-17-8-9-19(15)2)11-14-5-3-4-13(10-14)6-7-16(20)21/h3-10H,11-12H2,1-2H3,(H,20,21)
InChIKeyNTQCYYJFNBNNLW-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.15
Rot. Bonds6

About 3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid

3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76985350) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76985350
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid
SMILESCN(Cc1cccc(C=CC(=O)O)c1)Cc1nccn1C
InChIInChI=1S/C16H19N3O2/c1-18(12-15-17-8-9-19(15)2)11-14-5-3-4-13(10-14)6-7-16(20)21/h3-10H,11-12H2,1-2H3,(H,20,21)
InChIKeyNTQCYYJFNBNNLW-UHFFFAOYSA-N
XLogP2.15
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909244
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974678
(E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 109375641
3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid
CID 77017482
3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzonitrile
CID 60696115
(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375462
(E)-3-[3-[[3-hydroxybutyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 113499840
(E)-3-[3-[[2-ethoxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061711
3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid
CID 76931011
(E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061618
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid (CID 76985350) is 3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid is CN(Cc1cccc(C=CC(=O)O)c1)Cc1nccn1C.
What is the InChIKey of 3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is NTQCYYJFNBNNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-18(12-15-17-8-9-19(15)2)11-14-5-3-4-13(10-14)6-7-16(20)21/h3-10H,11-12H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid?
3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 285.35 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76985350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).