4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide

C19H18F2N2O3 — CID 55591130

IUPAC4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2OC(F)F)cc1
InChIInChI=1S/C19H18F2N2O3/c1-22-18(25)15-8-6-13(7-9-15)12-23-17(24)11-10-14-4-2-3-5-16(14)26-19(20)21/h2-11,19H,12H2,1H3,(H,22,25)(H,23,24)/b11-10+
InChIKeyKAFLQTNECKVPHP-ZHACJKMWSA-N
MW360.36 g/mol
LogP2.98
Rot. Bonds7

About 4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide

4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide (PubChem CID 55591130) has the molecular formula C19H18F2N2O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is 4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide
PubChem CID55591130
Molecular FormulaC19H18F2N2O3
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC Name4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2OC(F)F)cc1
InChIInChI=1S/C19H18F2N2O3/c1-22-18(25)15-8-6-13(7-9-15)12-23-17(24)11-10-14-4-2-3-5-16(14)26-19(20)21/h2-11,19H,12H2,1H3,(H,22,25)(H,23,24)/b11-10+
InChIKeyKAFLQTNECKVPHP-ZHACJKMWSA-N
XLogP2.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.98
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

(E)-3-[2-(difluoromethoxy)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 26130489
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 37152698
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 134036355
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449
(E)-3-[2-(difluoromethoxy)phenyl]-N-[[2-(methylsulfamoylmethyl)phenyl]methyl]prop-2-enamide
CID 24612653
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052807
N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55893547
3-[2-(difluoromethoxy)phenyl]-N-[(3-nitrophenyl)methyl]prop-2-enamide
CID 103598747
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857424
(E)-3-(2-ethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052725
3-[2-(difluoromethoxy)phenyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 103598482

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide (CID 55591130) is 4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2OC(F)F)cc1.
What is the InChIKey of 4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide?
The InChIKey is KAFLQTNECKVPHP-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H18F2N2O3/c1-22-18(25)15-8-6-13(7-9-15)12-23-17(24)11-10-14-4-2-3-5-16(14)26-19(20)21/h2-11,19H,12H2,1H3,(H,22,25)(H,23,24)/b11-10+.
What are the key properties of 4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide?
4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide has a molecular weight of 360.36 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 55591130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).