3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide

C22H32F2N2O4 — CID 55520620

IUPAC3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide
SMILESCCOc1cc(C=CC(=O)NCC(CC(C)C)N2CCOCC2)ccc1OC(F)F
InChIInChI=1S/C22H32F2N2O4/c1-4-29-20-14-17(5-7-19(20)30-22(23)24)6-8-21(27)25-15-18(13-16(2)3)26-9-11-28-12-10-26/h5-8,14,16,18,22H,4,9-13,15H2,1-3H3,(H,25,27)
InChIKeyPVXLMXPOSJQVPL-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.56
Rot. Bonds11

About 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide

3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide (PubChem CID 55520620) has the molecular formula C22H32F2N2O4 and a molecular weight of 426.50 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide
PubChem CID55520620
Molecular FormulaC22H32F2N2O4
Molecular Weight426.50 g/mol
Exact Mass426.23
IUPAC Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide
SMILESCCOc1cc(C=CC(=O)NCC(CC(C)C)N2CCOCC2)ccc1OC(F)F
InChIInChI=1S/C22H32F2N2O4/c1-4-29-20-14-17(5-7-19(20)30-22(23)24)6-8-21(27)25-15-18(13-16(2)3)26-9-11-28-12-10-26/h5-8,14,16,18,22H,4,9-13,15H2,1-3H3,(H,25,27)
InChIKeyPVXLMXPOSJQVPL-UHFFFAOYSA-N
XLogP3.56
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide
CID 55906567
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]prop-2-enamide
CID 46400467
N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 76858469
(2S)-2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]-N-ethylpropanamide
CID 8752395
N-[2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 51153100
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 31130752
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
2-ethoxy-N-(4-methyl-2-morpholin-4-ylpentyl)benzamide
CID 134027029
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-phenoxyethyl)prop-2-enamide
CID 33249438
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 31403059
4-(difluoromethoxy)-N-(4-methyl-2-morpholin-4-ylpentyl)benzamide
CID 134027068
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide?
The IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide (CID 55520620) is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide is CCOc1cc(C=CC(=O)NCC(CC(C)C)N2CCOCC2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide?
The InChIKey is PVXLMXPOSJQVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N2O4/c1-4-29-20-14-17(5-7-19(20)30-22(23)24)6-8-21(27)25-15-18(13-16(2)3)26-9-11-28-12-10-26/h5-8,14,16,18,22H,4,9-13,15H2,1-3H3,(H,25,27).
What are the key properties of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide?
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide has a molecular weight of 426.50 g/mol, XLogP of 3.56, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide is sourced from PubChem (CID 55520620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).