N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

C21H25ClN2O4 — CID 134014648

IUPACN-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C(=O)NCCOc2ccc(Cl)cc2)C(C)C)cc1
InChIInChI=1S/C21H25ClN2O4/c1-14(2)19(24-20(25)15-4-8-17(27-3)9-5-15)21(26)23-12-13-28-18-10-6-16(22)7-11-18/h4-11,14,19H,12-13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyLGFIMTDOEDKRTN-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.30
Rot. Bonds9

About N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (PubChem CID 134014648) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
PubChem CID134014648
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC NameN-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C(=O)NCCOc2ccc(Cl)cc2)C(C)C)cc1
InChIInChI=1S/C21H25ClN2O4/c1-14(2)19(24-20(25)15-4-8-17(27-3)9-5-15)21(26)23-12-13-28-18-10-6-16(22)7-11-18/h4-11,14,19H,12-13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyLGFIMTDOEDKRTN-UHFFFAOYSA-N
XLogP3.30
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenoxy)ethyl]-3-methylbutanamide
CID 9297518
4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide
CID 2510831
N-[1-(butylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 3944138
4-methoxy-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157879
4-chloro-N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78783056
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxopropan-2-yl]benzamide
CID 78801175
N-[(2R)-1-[(2-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40720884
4-chloro-N-[1-(3-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 111429014
4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871
4-chloro-N-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4827657
N-[1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4798253

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (CID 134014648) is N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(C(=O)NCCOc2ccc(Cl)cc2)C(C)C)cc1.
What is the InChIKey of N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The InChIKey is LGFIMTDOEDKRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-14(2)19(24-20(25)15-4-8-17(27-3)9-5-15)21(26)23-12-13-28-18-10-6-16(22)7-11-18/h4-11,14,19H,12-13H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide has a molecular weight of 404.89 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 134014648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).