N-(2-cyano-3-methylbutan-2-yl)-2-(2,3,4-trichlorophenoxy)propanamide

C15H17Cl3N2O2 — CID 67880923

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-(2,3,4-trichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)c(Cl)c1Cl)C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C15H17Cl3N2O2/c1-8(2)15(4,7-19)20-14(21)9(3)22-11-6-5-10(16)12(17)13(11)18/h5-6,8-9H,1-4H3,(H,20,21)
InChIKeyUQRVSJGTWGYEKX-UHFFFAOYSA-N
MW363.67 g/mol
LogP4.47
Rot. Bonds5

About N-(2-cyano-3-methylbutan-2-yl)-2-(2,3,4-trichlorophenoxy)propanamide

N-(2-cyano-3-methylbutan-2-yl)-2-(2,3,4-trichlorophenoxy)propanamide (PubChem CID 67880923) has the molecular formula C15H17Cl3N2O2 and a molecular weight of 363.67 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-(2,3,4-trichlorophenoxy)propanamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-(2,3,4-trichlorophenoxy)propanamide
PubChem CID67880923
Molecular FormulaC15H17Cl3N2O2
Molecular Weight363.67 g/mol
Exact Mass362.04
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-(2,3,4-trichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)c(Cl)c1Cl)C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C15H17Cl3N2O2/c1-8(2)15(4,7-19)20-14(21)9(3)22-11-6-5-10(16)12(17)13(11)18/h5-6,8-9H,1-4H3,(H,20,21)
InChIKeyUQRVSJGTWGYEKX-UHFFFAOYSA-N
XLogP4.47
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.67
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 11262655
(2R)-2-(2-chloro-4-fluorophenoxy)-N-[(2R)-2-cyano-3-methylbutan-2-yl]propanamide
CID 7872711
N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-diaminophenoxy)propanamide
CID 141161861
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 30025363
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 42016238
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide
CID 7865335
(2R)-2-(2-chlorophenoxy)-N-[(2R)-2-cyanobutan-2-yl]propanamide
CID 95284849
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949905
N-(2-cyano-3-methylbutan-2-yl)-2-hydroxypropanamide
CID 18700272
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534406
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-methylfuran-2-carboxylate
CID 18128445
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate
CID 42901388

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-(2,3,4-trichlorophenoxy)propanamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-(2,3,4-trichlorophenoxy)propanamide (CID 67880923) is N-(2-cyano-3-methylbutan-2-yl)-2-(2,3,4-trichlorophenoxy)propanamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-(2,3,4-trichlorophenoxy)propanamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-(2,3,4-trichlorophenoxy)propanamide is CC(Oc1ccc(Cl)c(Cl)c1Cl)C(=O)NC(C)(C#N)C(C)C.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-(2,3,4-trichlorophenoxy)propanamide?
The InChIKey is UQRVSJGTWGYEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl3N2O2/c1-8(2)15(4,7-19)20-14(21)9(3)22-11-6-5-10(16)12(17)13(11)18/h5-6,8-9H,1-4H3,(H,20,21).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-(2,3,4-trichlorophenoxy)propanamide?
N-(2-cyano-3-methylbutan-2-yl)-2-(2,3,4-trichlorophenoxy)propanamide has a molecular weight of 363.67 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-(2,3,4-trichlorophenoxy)propanamide is sourced from PubChem (CID 67880923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).