N-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide

C20H20F2N2O3 — CID 166422007

IUPACN-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)Nc2cccc(OCC(F)F)c2)cc1
InChIInChI=1S/C20H20F2N2O3/c1-2-19(25)23-15-9-6-14(7-10-15)8-11-20(26)24-16-4-3-5-17(12-16)27-13-18(21)22/h2-7,9-10,12,18H,1,8,11,13H2,(H,23,25)(H,24,26)
InChIKeyIWVCGJLMAPJNRW-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.03
Rot. Bonds9

About N-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide

N-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide (PubChem CID 166422007) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
PubChem CID166422007
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC NameN-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)Nc2cccc(OCC(F)F)c2)cc1
InChIInChI=1S/C20H20F2N2O3/c1-2-19(25)23-15-9-6-14(7-10-15)8-11-20(26)24-16-4-3-5-17(12-16)27-13-18(21)22/h2-7,9-10,12,18H,1,8,11,13H2,(H,23,25)(H,24,26)
InChIKeyIWVCGJLMAPJNRW-UHFFFAOYSA-N
XLogP4.03
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.03
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-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid
CID 138682756
3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide
CID 166422128
N-[3-(3-hydroxypropoxy)phenyl]prop-2-enamide
CID 89411116
3-(4-fluorophenyl)-N-(4-prop-2-enoxyphenyl)propanamide
CID 100514728
3-(4-aminophenyl)-N-(3-propoxyphenyl)propanamide
CID 54795378
3-(4-aminophenyl)-N-[3-(2-phenylethoxy)phenyl]propanamide
CID 54795311
N-[3-(3-methylbutoxy)phenyl]-3-phenylpropanamide
CID 17097232
3-(4-aminophenyl)-N-[3-(3-methylbutoxy)phenyl]propanamide
CID 54795379
N-(3-methoxyphenyl)-3-pyridin-4-ylpropanamide
CID 110468427
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-[3-(2,2-difluoroethoxy)phenyl]formamide
CID 168653985
N-[3-(2-methylpropoxy)phenyl]-2-(prop-2-enylamino)acetamide
CID 54818464

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide?
The IUPAC name of N-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide (CID 166422007) is N-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide is C=CC(=O)Nc1ccc(CCC(=O)Nc2cccc(OCC(F)F)c2)cc1.
What is the InChIKey of N-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide?
The InChIKey is IWVCGJLMAPJNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c1-2-19(25)23-15-9-6-14(7-10-15)8-11-20(26)24-16-4-3-5-17(12-16)27-13-18(21)22/h2-7,9-10,12,18H,1,8,11,13H2,(H,23,25)(H,24,26).
What are the key properties of N-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide?
N-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide has a molecular weight of 374.39 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide is sourced from PubChem (CID 166422007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).