(E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide

C21H22FNO3 — CID 18198598

IUPAC(E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N(Cc2ccccc2F)C2CC2)c1
InChIInChI=1S/C21H22FNO3/c1-25-18-10-11-20(26-2)15(13-18)7-12-21(24)23(17-8-9-17)14-16-5-3-4-6-19(16)22/h3-7,10-13,17H,8-9,14H2,1-2H3/b12-7+
InChIKeyICGSZAUGOAELBK-KPKJPENVSA-N
MW355.41 g/mol
LogP4.05
Rot. Bonds7

About (E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide

(E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide (PubChem CID 18198598) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is (E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
PubChem CID18198598
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name(E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)N(Cc2ccccc2F)C2CC2)c1
InChIInChI=1S/C21H22FNO3/c1-25-18-10-11-20(26-2)15(13-18)7-12-21(24)23(17-8-9-17)14-16-5-3-4-6-19(16)22/h3-7,10-13,17H,8-9,14H2,1-2H3/b12-7+
InChIKeyICGSZAUGOAELBK-KPKJPENVSA-N
XLogP4.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 33078421
3-(2-chlorophenyl)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 126801006
N-cyclopropyl-N-[(2-fluorophenyl)methyl]but-2-enamide
CID 78911608
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9288941
(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 33080396
2-bromo-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-5-methoxybenzamide
CID 34576891
(E)-3-(1,3-benzoxazol-2-yl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 33080925
2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-N-(2,5-dimethoxyphenyl)acetamide
CID 8977636
(E)-3-(2,5-dimethoxyphenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
CID 78816997
2-(5-acetyl-2-methoxyphenyl)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide
CID 134013712
(E)-N-cyclopropyl-3-(2-methoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 46588602
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 9406115

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide (CID 18198598) is (E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)N(Cc2ccccc2F)C2CC2)c1.
What is the InChIKey of (E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide?
The InChIKey is ICGSZAUGOAELBK-KPKJPENVSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-25-18-10-11-20(26-2)15(13-18)7-12-21(24)23(17-8-9-17)14-16-5-3-4-6-19(16)22/h3-7,10-13,17H,8-9,14H2,1-2H3/b12-7+.
What are the key properties of (E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide?
(E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide has a molecular weight of 355.41 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 18198598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).