ethane;(2Z)-N-methyl-2-(2-methyl-5-oxo-1,3-dioxolan-4-ylidene)-N-[(3-phenoxyphenyl)methyl]acetamide

C22H25NO5 — CID 142102820

IUPACethane;(2Z)-N-methyl-2-(2-methyl-5-oxo-1,3-dioxolan-4-ylidene)-N-[(3-phenoxyphenyl)methyl]acetamide
SMILESCC.CC1OC(=O)/C(=C/C(=O)N(C)Cc2cccc(Oc3ccccc3)c2)O1
InChIInChI=1S/C20H19NO5.C2H6/c1-14-24-18(20(23)25-14)12-19(22)21(2)13-15-7-6-10-17(11-15)26-16-8-4-3-5-9-16;1-2/h3-12,14H,13H2,1-2H3;1-2H3/b18-12-;
InChIKeyYNYDYTYMFPVXEK-UWRQUICRSA-N
MW383.44 g/mol
LogP4.27
Rot. Bonds5

About ethane;(2Z)-N-methyl-2-(2-methyl-5-oxo-1,3-dioxolan-4-ylidene)-N-[(3-phenoxyphenyl)methyl]acetamide

ethane;(2Z)-N-methyl-2-(2-methyl-5-oxo-1,3-dioxolan-4-ylidene)-N-[(3-phenoxyphenyl)methyl]acetamide (PubChem CID 142102820) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is ethane;(2Z)-N-methyl-2-(2-methyl-5-oxo-1,3-dioxolan-4-ylidene)-N-[(3-phenoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Nameethane;(2Z)-N-methyl-2-(2-methyl-5-oxo-1,3-dioxolan-4-ylidene)-N-[(3-phenoxyphenyl)methyl]acetamide
PubChem CID142102820
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Nameethane;(2Z)-N-methyl-2-(2-methyl-5-oxo-1,3-dioxolan-4-ylidene)-N-[(3-phenoxyphenyl)methyl]acetamide
SMILESCC.CC1OC(=O)/C(=C/C(=O)N(C)Cc2cccc(Oc3ccccc3)c2)O1
InChIInChI=1S/C20H19NO5.C2H6/c1-14-24-18(20(23)25-14)12-19(22)21(2)13-15-7-6-10-17(11-15)26-16-8-4-3-5-9-16;1-2/h3-12,14H,13H2,1-2H3;1-2H3/b18-12-;
InChIKeyYNYDYTYMFPVXEK-UWRQUICRSA-N
XLogP4.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl-[(3-phenoxyphenyl)methyl]amino]-2,4-dioxobutanoic acid
CID 90685468
[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3-phenoxyphenyl)methyl]carbamic acid
CID 70542154
(E)-4-(3-phenoxyphenyl)but-2-enoic acid
CID 12054491
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 2123017
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-phenoxybenzamide
CID 17442743
cis-(1S,2R)-2-[(3-methoxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93376998
2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
N-benzyl-2-cyclopentylidene-N-methylacetamide
CID 102080242
(E)-4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875189
3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
CID 23856943
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299

Frequently Asked Questions

What is the IUPAC name of ethane;(2Z)-N-methyl-2-(2-methyl-5-oxo-1,3-dioxolan-4-ylidene)-N-[(3-phenoxyphenyl)methyl]acetamide?
The IUPAC name of ethane;(2Z)-N-methyl-2-(2-methyl-5-oxo-1,3-dioxolan-4-ylidene)-N-[(3-phenoxyphenyl)methyl]acetamide (CID 142102820) is ethane;(2Z)-N-methyl-2-(2-methyl-5-oxo-1,3-dioxolan-4-ylidene)-N-[(3-phenoxyphenyl)methyl]acetamide.
What is the SMILES notation for ethane;(2Z)-N-methyl-2-(2-methyl-5-oxo-1,3-dioxolan-4-ylidene)-N-[(3-phenoxyphenyl)methyl]acetamide?
The canonical SMILES for ethane;(2Z)-N-methyl-2-(2-methyl-5-oxo-1,3-dioxolan-4-ylidene)-N-[(3-phenoxyphenyl)methyl]acetamide is CC.CC1OC(=O)/C(=C/C(=O)N(C)Cc2cccc(Oc3ccccc3)c2)O1.
What is the InChIKey of ethane;(2Z)-N-methyl-2-(2-methyl-5-oxo-1,3-dioxolan-4-ylidene)-N-[(3-phenoxyphenyl)methyl]acetamide?
The InChIKey is YNYDYTYMFPVXEK-UWRQUICRSA-N. The full InChI is InChI=1S/C20H19NO5.C2H6/c1-14-24-18(20(23)25-14)12-19(22)21(2)13-15-7-6-10-17(11-15)26-16-8-4-3-5-9-16;1-2/h3-12,14H,13H2,1-2H3;1-2H3/b18-12-;.
What are the key properties of ethane;(2Z)-N-methyl-2-(2-methyl-5-oxo-1,3-dioxolan-4-ylidene)-N-[(3-phenoxyphenyl)methyl]acetamide?
ethane;(2Z)-N-methyl-2-(2-methyl-5-oxo-1,3-dioxolan-4-ylidene)-N-[(3-phenoxyphenyl)methyl]acetamide has a molecular weight of 383.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z)-N-methyl-2-(2-methyl-5-oxo-1,3-dioxolan-4-ylidene)-N-[(3-phenoxyphenyl)methyl]acetamide is sourced from PubChem (CID 142102820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).