(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid

C16H23FN2O2 — CID 102995308

IUPAC(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid
SMILESCCN(CCCN(C)C)c1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C16H23FN2O2/c1-4-19(11-5-10-18(2)3)15-8-6-13(12-14(15)17)7-9-16(20)21/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,21)/b9-7+
InChIKeyAZYZSMLOIXZQJG-VQHVLOKHSA-N
MW294.37 g/mol
LogP2.70
Rot. Bonds8

About (E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid

(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 102995308) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is (E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid
PubChem CID102995308
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid
SMILESCCN(CCCN(C)C)c1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C16H23FN2O2/c1-4-19(11-5-10-18(2)3)15-8-6-13(12-14(15)17)7-9-16(20)21/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,21)/b9-7+
InChIKeyAZYZSMLOIXZQJG-VQHVLOKHSA-N
XLogP2.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
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

(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
CID 55226773
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
(E)-3-[3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enoic acid
CID 112662454
(E)-3-[4-[but-3-enyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 114265161
3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 76906813
4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde
CID 102994591
(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438
3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76993769
3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76950944
(E)-3-[4-[2-(dimethylamino)ethylsulfamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 116529793
3-[N-[3-(dimethylamino)propyl]-2,4-difluoroanilino]propanoic acid
CID 82320002
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
CID 107540550

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid (CID 102995308) is (E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid is CCN(CCCN(C)C)c1ccc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is AZYZSMLOIXZQJG-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-4-19(11-5-10-18(2)3)15-8-6-13(12-14(15)17)7-9-16(20)21/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,21)/b9-7+.
What are the key properties of (E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 294.37 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 102995308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).