(E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid

C18H24N2O2 — CID 71667417

IUPAC(E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C18H24N2O2/c1-13(2)11-20(12-14(3)4)17-7-5-15(6-8-17)9-16(10-19)18(21)22/h5-9,13-14H,11-12H2,1-4H3,(H,21,22)/b16-9+
InChIKeyOGFXLFTUQIXIEM-CXUHLZMHSA-N
MW300.40 g/mol
LogP3.80
Rot. Bonds7

About (E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid

(E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 71667417) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID71667417
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C18H24N2O2/c1-13(2)11-20(12-14(3)4)17-7-5-15(6-8-17)9-16(10-19)18(21)22/h5-9,13-14H,11-12H2,1-4H3,(H,21,22)/b16-9+
InChIKeyOGFXLFTUQIXIEM-CXUHLZMHSA-N
XLogP3.80
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.80
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid (CID 71667417) is (E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid is CC(C)CN(CC(C)C)c1ccc(/C=C(\C#N)C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is OGFXLFTUQIXIEM-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-13(2)11-20(12-14(3)4)17-7-5-15(6-8-17)9-16(10-19)18(21)22/h5-9,13-14H,11-12H2,1-4H3,(H,21,22)/b16-9+.
What are the key properties of (E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid?
(E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 300.40 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 71667417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).