(Z)-3-[2-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-hydroxy-3-phenylprop-2-enoic acid

C22H26N2O4 — CID 20834316

IUPAC(Z)-3-[2-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-hydroxy-3-phenylprop-2-enoic acid
SMILESCCN(CC)CCNC(=O)c1ccccc1/C(=C(\O)C(=O)O)c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-3-24(4-2)15-14-23-21(26)18-13-9-8-12-17(18)19(20(25)22(27)28)16-10-6-5-7-11-16/h5-13,25H,3-4,14-15H2,1-2H3,(H,23,26)(H,27,28)/b20-19-
InChIKeyISAFHNAEZDPEFI-VXPUYCOJSA-N
MW382.46 g/mol
LogP3.16
Rot. Bonds9

About (Z)-3-[2-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-hydroxy-3-phenylprop-2-enoic acid

(Z)-3-[2-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-hydroxy-3-phenylprop-2-enoic acid (PubChem CID 20834316) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (Z)-3-[2-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-hydroxy-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-hydroxy-3-phenylprop-2-enoic acid
PubChem CID20834316
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(Z)-3-[2-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-hydroxy-3-phenylprop-2-enoic acid
SMILESCCN(CC)CCNC(=O)c1ccccc1/C(=C(\O)C(=O)O)c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-3-24(4-2)15-14-23-21(26)18-13-9-8-12-17(18)19(20(25)22(27)28)16-10-6-5-7-11-16/h5-13,25H,3-4,14-15H2,1-2H3,(H,23,26)(H,27,28)/b20-19-
InChIKeyISAFHNAEZDPEFI-VXPUYCOJSA-N
XLogP3.16
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(diethylamino)ethylcarbamoyl]benzoic acid
CID 17218370
N-[2-(diethylamino)ethyl]-2-hydroxybenzamide;hydrochloride
CID 21331721
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943
3-chloro-N-[2-(diethylamino)ethyl]-2-hydroxybenzamide
CID 21331733
N-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-2-fluorobenzamide
CID 29369017
N-[2-[2-[2-(diethylamino)ethylamino]-2-oxoacetyl]phenyl]benzamide
CID 3069734
2-chloro-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]benzamide
CID 12500967
1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide
CID 139956764
N-[2-(diethylamino)ethyl]-3-phenoxybenzamide
CID 12941795
N-[2-(diethylamino)ethyl]-2-hydroxyimino-2-phenylacetamide
CID 6803126
3-bromo-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 2941785
N-[2-[2-(diethylamino)ethylsulfamoyl]ethyl]benzamide
CID 7600981

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-hydroxy-3-phenylprop-2-enoic acid?
The IUPAC name of (Z)-3-[2-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-hydroxy-3-phenylprop-2-enoic acid (CID 20834316) is (Z)-3-[2-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-hydroxy-3-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[2-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-hydroxy-3-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-3-[2-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-hydroxy-3-phenylprop-2-enoic acid is CCN(CC)CCNC(=O)c1ccccc1/C(=C(\O)C(=O)O)c1ccccc1.
What is the InChIKey of (Z)-3-[2-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-hydroxy-3-phenylprop-2-enoic acid?
The InChIKey is ISAFHNAEZDPEFI-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-24(4-2)15-14-23-21(26)18-13-9-8-12-17(18)19(20(25)22(27)28)16-10-6-5-7-11-16/h5-13,25H,3-4,14-15H2,1-2H3,(H,23,26)(H,27,28)/b20-19-.
What are the key properties of (Z)-3-[2-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-hydroxy-3-phenylprop-2-enoic acid?
(Z)-3-[2-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-hydroxy-3-phenylprop-2-enoic acid has a molecular weight of 382.46 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-hydroxy-3-phenylprop-2-enoic acid is sourced from PubChem (CID 20834316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).