(Z)-2-acetamido-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-phenylprop-2-enamide

C21H22F2N2O4 — CID 9482435

IUPAC(Z)-2-acetamido-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-phenylprop-2-enamide
SMILESCOc1cc(CCNC(=O)/C(=C/c2ccccc2)NC(C)=O)ccc1OC(F)F
InChIInChI=1S/C21H22F2N2O4/c1-14(26)25-17(12-15-6-4-3-5-7-15)20(27)24-11-10-16-8-9-18(29-21(22)23)19(13-16)28-2/h3-9,12-13,21H,10-11H2,1-2H3,(H,24,27)(H,25,26)/b17-12-
InChIKeyGRDWDEVJOFINOC-ATVHPVEESA-N
MW404.41 g/mol
LogP3.13
Rot. Bonds9

About (Z)-2-acetamido-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-phenylprop-2-enamide

(Z)-2-acetamido-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-phenylprop-2-enamide (PubChem CID 9482435) has the molecular formula C21H22F2N2O4 and a molecular weight of 404.41 g/mol. Its IUPAC name is (Z)-2-acetamido-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-acetamido-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-phenylprop-2-enamide
PubChem CID9482435
Molecular FormulaC21H22F2N2O4
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Name(Z)-2-acetamido-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-phenylprop-2-enamide
SMILESCOc1cc(CCNC(=O)/C(=C/c2ccccc2)NC(C)=O)ccc1OC(F)F
InChIInChI=1S/C21H22F2N2O4/c1-14(26)25-17(12-15-6-4-3-5-7-15)20(27)24-11-10-16-8-9-18(29-21(22)23)19(13-16)28-2/h3-9,12-13,21H,10-11H2,1-2H3,(H,24,27)(H,25,26)/b17-12-
InChIKeyGRDWDEVJOFINOC-ATVHPVEESA-N
XLogP3.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.13
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

1-amino-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]cyclopropane-1-carboxamide
CID 65464069
(Z)-2-acetamido-N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylprop-2-enamide
CID 46762320
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-methylbenzamide
CID 27883593
2-bromo-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]benzamide
CID 17480805
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
3-amino-N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-phenylpropanamide;hydrochloride
CID 119951056
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-[4-(difluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 18204069
N-[(2S,3S)-1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 24549048
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111096788
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 27883567
N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-[2-(2-fluorophenoxy)ethoxy]phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3517405
N'-(2-acetamidoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 108506297

Frequently Asked Questions

What is the IUPAC name of (Z)-2-acetamido-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (Z)-2-acetamido-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-phenylprop-2-enamide (CID 9482435) is (Z)-2-acetamido-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-2-acetamido-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-2-acetamido-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-phenylprop-2-enamide is COc1cc(CCNC(=O)/C(=C/c2ccccc2)NC(C)=O)ccc1OC(F)F.
What is the InChIKey of (Z)-2-acetamido-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is GRDWDEVJOFINOC-ATVHPVEESA-N. The full InChI is InChI=1S/C21H22F2N2O4/c1-14(26)25-17(12-15-6-4-3-5-7-15)20(27)24-11-10-16-8-9-18(29-21(22)23)19(13-16)28-2/h3-9,12-13,21H,10-11H2,1-2H3,(H,24,27)(H,25,26)/b17-12-.
What are the key properties of (Z)-2-acetamido-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-phenylprop-2-enamide?
(Z)-2-acetamido-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 404.41 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-acetamido-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 9482435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).