(E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid

C14H17ClN2O3 — CID 114858301

IUPAC(E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
SMILESCCN(CC(=O)NC)c1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C14H17ClN2O3/c1-3-17(9-13(18)16-2)12-6-5-11(15)8-10(12)4-7-14(19)20/h4-8H,3,9H2,1-2H3,(H,16,18)(H,19,20)/b7-4+
InChIKeyZFTZBTCEMNQUHD-QPJJXVBHSA-N
MW296.75 g/mol
LogP2.01
Rot. Bonds6

About (E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid

(E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid (PubChem CID 114858301) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
PubChem CID114858301
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name(E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
SMILESCCN(CC(=O)NC)c1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C14H17ClN2O3/c1-3-17(9-13(18)16-2)12-6-5-11(15)8-10(12)4-7-14(19)20/h4-8H,3,9H2,1-2H3,(H,16,18)(H,19,20)/b7-4+
InChIKeyZFTZBTCEMNQUHD-QPJJXVBHSA-N
XLogP2.01
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 ≤ 52.01
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

2-(4-chloro-N-ethyl-2-formylanilino)-N-methylacetamide
CID 114844095
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
(E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858111
4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 114845016
(E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114061884
(E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
CID 114858392
(E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid
CID 114858292
(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438
(E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid
CID 114858284
2-(4-chloro-N-ethyl-2-methylanilino)acetic acid
CID 83560488
(E)-3-[5-bromo-2-[ethyl(propyl)amino]phenyl]prop-2-enoic acid
CID 114061882
3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid
CID 76936219

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid (CID 114858301) is (E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid is CCN(CC(=O)NC)c1ccc(Cl)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is ZFTZBTCEMNQUHD-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-3-17(9-13(18)16-2)12-6-5-11(15)8-10(12)4-7-14(19)20/h4-8H,3,9H2,1-2H3,(H,16,18)(H,19,20)/b7-4+.
What are the key properties of (E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 296.75 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).