4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide

C23H29ClN2O3 — CID 40715057

IUPAC4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)CCCOc2ccc(Cl)c(C)c2)c(C)c1
InChIInChI=1S/C23H29ClN2O3/c1-15-11-17(3)23(18(4)12-15)25-21(27)14-26(5)22(28)7-6-10-29-19-8-9-20(24)16(2)13-19/h8-9,11-13H,6-7,10,14H2,1-5H3,(H,25,27)
InChIKeyWVMRLZRMNKGDFK-UHFFFAOYSA-N
MW416.95 g/mol
LogP4.83
Rot. Bonds8

About 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide

4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide (PubChem CID 40715057) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
PubChem CID40715057
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
SMILESCc1cc(C)c(NC(=O)CN(C)C(=O)CCCOc2ccc(Cl)c(C)c2)c(C)c1
InChIInChI=1S/C23H29ClN2O3/c1-15-11-17(3)23(18(4)12-15)25-21(27)14-26(5)22(28)7-6-10-29-19-8-9-20(24)16(2)13-19/h8-9,11-13H,6-7,10,14H2,1-5H3,(H,25,27)
InChIKeyWVMRLZRMNKGDFK-UHFFFAOYSA-N
XLogP4.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide with MolForge

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 7199851
3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid
CID 119362528
4-(4-ethoxyphenyl)-N-methyl-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 7974208
2-[[2-(4-methoxyphenoxy)acetyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 8752660
4-(4-chloro-3-methylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 19191212
2-[[2-(4-iodophenoxy)acetyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 112761998
N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N',N'-dipropylpentanediamide
CID 56540496
3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 9093129
2-amino-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 119291379
methyl N-[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-2-oxoethyl]carbamate
CID 75415569
2-[[2-(4-ethoxyphenyl)sulfanylacetyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 9429343
4-(4-chloro-3-methylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19191215

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide (CID 40715057) is 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide is Cc1cc(C)c(NC(=O)CN(C)C(=O)CCCOc2ccc(Cl)c(C)c2)c(C)c1.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide?
The InChIKey is WVMRLZRMNKGDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-15-11-17(3)23(18(4)12-15)25-21(27)14-26(5)22(28)7-6-10-29-19-8-9-20(24)16(2)13-19/h8-9,11-13H,6-7,10,14H2,1-5H3,(H,25,27).
What are the key properties of 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide?
4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide has a molecular weight of 416.95 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide is sourced from PubChem (CID 40715057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).