(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide

C17H22F2N2O4 — CID 8752395

IUPAC(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)NC(=O)/C=C/c1ccc(OC(F)F)c(OCC)c1
InChIInChI=1S/C17H22F2N2O4/c1-4-20-16(23)11(3)21-15(22)9-7-12-6-8-13(25-17(18)19)14(10-12)24-5-2/h6-11,17H,4-5H2,1-3H3,(H,20,23)(H,21,22)/b9-7+/t11-/m0/s1
InChIKeyDSWUVTWSKRVFSN-DJYGCBNOSA-N
MW356.37 g/mol
LogP2.34
Rot. Bonds9

About (2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide

(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide (PubChem CID 8752395) has the molecular formula C17H22F2N2O4 and a molecular weight of 356.37 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide
PubChem CID8752395
Molecular FormulaC17H22F2N2O4
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)NC(=O)/C=C/c1ccc(OC(F)F)c(OCC)c1
InChIInChI=1S/C17H22F2N2O4/c1-4-20-16(23)11(3)21-15(22)9-7-12-6-8-13(25-17(18)19)14(10-12)24-5-2/h6-11,17H,4-5H2,1-3H3,(H,20,23)(H,21,22)/b9-7+/t11-/m0/s1
InChIKeyDSWUVTWSKRVFSN-DJYGCBNOSA-N
XLogP2.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-3-ethoxy-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 8752340
N-butan-2-yl-2-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]propanamide
CID 47082648
(2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752123
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
(2S)-N-ethyl-2-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]propanamide
CID 8751665
(2R)-2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92926240
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide
CID 39953641
N-[2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 51153100
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-phenoxyethyl)prop-2-enamide
CID 33249438
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enehydrazide
CID 91684434
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[2-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 55962692

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide?
The IUPAC name of (2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide (CID 8752395) is (2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide?
The canonical SMILES for (2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide is CCNC(=O)[C@H](C)NC(=O)/C=C/c1ccc(OC(F)F)c(OCC)c1.
What is the InChIKey of (2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide?
The InChIKey is DSWUVTWSKRVFSN-DJYGCBNOSA-N. The full InChI is InChI=1S/C17H22F2N2O4/c1-4-20-16(23)11(3)21-15(22)9-7-12-6-8-13(25-17(18)19)14(10-12)24-5-2/h6-11,17H,4-5H2,1-3H3,(H,20,23)(H,21,22)/b9-7+/t11-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide?
(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide has a molecular weight of 356.37 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 8752395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).