N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide

C17H20Cl2N2O4 — CID 118407790

IUPACN-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)NCCNC(C)=O)c(Cl)c1Cl
InChIInChI=1S/C17H20Cl2N2O4/c1-4-10(2)17(24)12-5-6-13(16(19)15(12)18)25-9-14(23)21-8-7-20-11(3)22/h5-6H,2,4,7-9H2,1,3H3,(H,20,22)(H,21,23)
InChIKeyANMVOPMENUFFRW-UHFFFAOYSA-N
MW387.26 g/mol
LogP2.77
Rot. Bonds9

About N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide

N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide (PubChem CID 118407790) has the molecular formula C17H20Cl2N2O4 and a molecular weight of 387.26 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
PubChem CID118407790
Molecular FormulaC17H20Cl2N2O4
Molecular Weight387.26 g/mol
Exact Mass386.08
IUPAC NameN-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)NCCNC(C)=O)c(Cl)c1Cl
InChIInChI=1S/C17H20Cl2N2O4/c1-4-10(2)17(24)12-5-6-13(16(19)15(12)18)25-9-14(23)21-8-7-20-11(3)22/h5-6H,2,4,7-9H2,1,3H3,(H,20,22)(H,21,23)
InChIKeyANMVOPMENUFFRW-UHFFFAOYSA-N
XLogP2.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-3,3-dimethylbutan-2-one
CID 58554656
1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one
CID 130432604
4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid
CID 44570826
N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
CID 44570866
(1-amino-2-methyl-1-oxopropan-2-yl) N-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]carbamate
CID 154732718
[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
CID 140944980
2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid
CID 44570869
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 138688678
2-[2-[2-[2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoic acid
CID 155158207
2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 155159252
2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate
CID 11559860
N-(2-acetamidoethyl)-2-(2,4-dichlorophenoxy)acetamide
CID 7942051

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide?
The IUPAC name of N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide (CID 118407790) is N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide is C=C(CC)C(=O)c1ccc(OCC(=O)NCCNC(C)=O)c(Cl)c1Cl.
What is the InChIKey of N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide?
The InChIKey is ANMVOPMENUFFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O4/c1-4-10(2)17(24)12-5-6-13(16(19)15(12)18)25-9-14(23)21-8-7-20-11(3)22/h5-6H,2,4,7-9H2,1,3H3,(H,20,22)(H,21,23).
What are the key properties of N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide?
N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide has a molecular weight of 387.26 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide is sourced from PubChem (CID 118407790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).