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

C15H22N4O2 — CID 141161861

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-(2,4-diaminophenoxy)propanamide
SMILESCC(Oc1ccc(N)cc1N)C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C15H22N4O2/c1-9(2)15(4,8-16)19-14(20)10(3)21-13-6-5-11(17)7-12(13)18/h5-7,9-10H,17-18H2,1-4H3,(H,19,20)
InChIKeyYZAIOVUFCKPWET-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.67
Rot. Bonds5

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

N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-diaminophenoxy)propanamide (PubChem CID 141161861) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-diaminophenoxy)propanamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-(2,4-diaminophenoxy)propanamide
PubChem CID141161861
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-(2,4-diaminophenoxy)propanamide
SMILESCC(Oc1ccc(N)cc1N)C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C15H22N4O2/c1-9(2)15(4,8-16)19-14(20)10(3)21-13-6-5-11(17)7-12(13)18/h5-7,9-10H,17-18H2,1-4H3,(H,19,20)
InChIKeyYZAIOVUFCKPWET-UHFFFAOYSA-N
XLogP1.67
TPSA114.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyano-3-methylbutan-2-yl)-2-(2,3,4-trichlorophenoxy)propanamide
CID 67880923
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
2-(3-tert-butylphenoxy)-N-(2-cyano-3-methylbutan-2-yl)propanamide
CID 112786159
2-(2-amino-4-methoxyphenoxy)-N-tert-butylpropanamide
CID 43116016
[(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
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 18100389
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-benzamido-3-methylbutanoate
CID 42901388
2-(4-amino-2-cyanophenoxy)-N-propylpropanamide
CID 61268838
2-(2-amino-4-cyanophenoxy)-N-(2-methylpropyl)propanamide
CID 61388593
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949905

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-diaminophenoxy)propanamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-diaminophenoxy)propanamide (CID 141161861) is N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-diaminophenoxy)propanamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-diaminophenoxy)propanamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-diaminophenoxy)propanamide is CC(Oc1ccc(N)cc1N)C(=O)NC(C)(C#N)C(C)C.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-diaminophenoxy)propanamide?
The InChIKey is YZAIOVUFCKPWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-9(2)15(4,8-16)19-14(20)10(3)21-13-6-5-11(17)7-12(13)18/h5-7,9-10H,17-18H2,1-4H3,(H,19,20).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-diaminophenoxy)propanamide?
N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-diaminophenoxy)propanamide has a molecular weight of 290.37 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-diaminophenoxy)propanamide is sourced from PubChem (CID 141161861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).