(E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid

C14H17ClN2O3 — CID 81307404

IUPAC(E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCN(C)CCNC(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C14H17ClN2O3/c1-17(2)8-7-16-14(20)11-4-3-10(12(15)9-11)5-6-13(18)19/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,18,19)/b6-5+
InChIKeyAMXJKRMSFOFAIS-AATRIKPKSA-N
MW296.75 g/mol
LogP1.73
Rot. Bonds6

About (E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid

(E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 81307404) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is (E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID81307404
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name(E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCN(C)CCNC(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C14H17ClN2O3/c1-17(2)8-7-16-14(20)11-4-3-10(12(15)9-11)5-6-13(18)19/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,18,19)/b6-5+
InChIKeyAMXJKRMSFOFAIS-AATRIKPKSA-N
XLogP1.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(dimethylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 163329159
(E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid
CID 102700386
(E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81293865
(E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81295028
(E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81308303
3-chloro-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide
CID 110762419
(E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 81293765
(E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81293773
(E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 107298029
(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride
CID 19166685
(E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 81294234
3,4-dichloro-N-[2-[ethyl(methyl)amino]ethyl]benzamide
CID 140914054

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid (CID 81307404) is (E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid is CN(C)CCNC(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1.
What is the InChIKey of (E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is AMXJKRMSFOFAIS-AATRIKPKSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-17(2)8-7-16-14(20)11-4-3-10(12(15)9-11)5-6-13(18)19/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,18,19)/b6-5+.
What are the key properties of (E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 296.75 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 81307404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).