(E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid

C16H21NO2 — CID 113290768

IUPAC(E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid
SMILESCCC1(CC)CN(c2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C16H21NO2/c1-3-16(4-2)11-17(12-16)14-8-5-13(6-9-14)7-10-15(18)19/h5-10H,3-4,11-12H2,1-2H3,(H,18,19)/b10-7+
InChIKeyOWBANCNXOJWGCW-JXMROGBWSA-N
MW259.35 g/mol
LogP3.41
Rot. Bonds5

About (E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 113290768) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID113290768
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid
SMILESCCC1(CC)CN(c2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C16H21NO2/c1-3-16(4-2)11-17(12-16)14-8-5-13(6-9-14)7-10-15(18)19/h5-10H,3-4,11-12H2,1-2H3,(H,18,19)/b10-7+
InChIKeyOWBANCNXOJWGCW-JXMROGBWSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(2E)-2-cyano-3-(4-(dimethylamino)phenyl)prop-2-enoic acid
CID 1550166
2-Propenoic acid, 2-cyano-3-[4-(diethylamino)phenyl]-
CID 5376626
(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoic acid
CID 8272111
(E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoic acid
CID 8272191
(E)-2-cyano-3-[4-(dibutylamino)phenyl]prop-2-enoic acid
CID 19772866
(E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid
CID 19825479
(E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid
CID 71667414
(E)-3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid
CID 71667415
(E)-3-[4-[bis(prop-2-ynyl)amino]phenyl]-2-cyanoprop-2-enoic acid
CID 71667416
(E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid
CID 71667417
(E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 86271285
p-(Dimethylamino)cinnamic acid
CID 1540638

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid (CID 113290768) is (E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid is CCC1(CC)CN(c2ccc(/C=C/C(=O)O)cc2)C1.
What is the InChIKey of (E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is OWBANCNXOJWGCW-JXMROGBWSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-16(4-2)11-17(12-16)14-8-5-13(6-9-14)7-10-15(18)19/h5-10H,3-4,11-12H2,1-2H3,(H,18,19)/b10-7+.
What are the key properties of (E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 259.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 113290768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).