3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid

C16H22N2O3 — CID 76936219

IUPAC3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid
SMILESCCNC(=O)CN(CC)c1ccc(C=CC(=O)O)cc1C
InChIInChI=1S/C16H22N2O3/c1-4-17-15(19)11-18(5-2)14-8-6-13(10-12(14)3)7-9-16(20)21/h6-10H,4-5,11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyCVRLVXTZUXTHTO-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.06
Rot. Bonds7

About 3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid

3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid (PubChem CID 76936219) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid
PubChem CID76936219
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid
SMILESCCNC(=O)CN(CC)c1ccc(C=CC(=O)O)cc1C
InChIInChI=1S/C16H22N2O3/c1-4-17-15(19)11-18(5-2)14-8-6-13(10-12(14)3)7-9-16(20)21/h6-10H,4-5,11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyCVRLVXTZUXTHTO-UHFFFAOYSA-N
XLogP2.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[4-bromo-2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 76910035
3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 76936163
(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438
2-(N-ethyl-4-formyl-2-methylanilino)-N-propan-2-ylacetamide
CID 62120917
(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 81057863
2-(2-amino-N-ethyl-4-methylanilino)-N-ethylacetamide
CID 54987046
(E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114858301
(E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid
CID 103103312
(E)-3-[3-bromo-4-[ethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 114062954
3-[2-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007658
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252

Frequently Asked Questions

What is the IUPAC name of 3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid (CID 76936219) is 3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid is CCNC(=O)CN(CC)c1ccc(C=CC(=O)O)cc1C.
What is the InChIKey of 3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid?
The InChIKey is CVRLVXTZUXTHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-17-15(19)11-18(5-2)14-8-6-13(10-12(14)3)7-9-16(20)21/h6-10H,4-5,11H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid?
3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76936219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).