(E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide

C15H20N2O3 — CID 110172316

IUPAC(E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide
SMILESCOc1ccc(NC(=O)/C=C/C(=O)NCC(C)C)cc1
InChIInChI=1S/C15H20N2O3/c1-11(2)10-16-14(18)8-9-15(19)17-12-4-6-13(20-3)7-5-12/h4-9,11H,10H2,1-3H3,(H,16,18)(H,17,19)/b9-8+
InChIKeyBLEBTQZHZXPJHK-CMDGGOBGSA-N
MW276.34 g/mol
LogP1.96
Rot. Bonds6

About (E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide

(E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide (PubChem CID 110172316) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide
PubChem CID110172316
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide
SMILESCOc1ccc(NC(=O)/C=C/C(=O)NCC(C)C)cc1
InChIInChI=1S/C15H20N2O3/c1-11(2)10-16-14(18)8-9-15(19)17-12-4-6-13(20-3)7-5-12/h4-9,11H,10H2,1-3H3,(H,16,18)(H,17,19)/b9-8+
InChIKeyBLEBTQZHZXPJHK-CMDGGOBGSA-N
XLogP1.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-(4-methoxyphenyl)-3-(3-methylbutyl)urea
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(E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate
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4-methoxy-N-[4-[3-(2-methylpropylamino)-3-oxopropyl]phenyl]benzamide
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(E)-N-(2-hydroxy-3-methylbutyl)-3-(4-methoxyphenyl)prop-2-enamide
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(E)-N'-(4-fluorophenyl)-N-(4-hydroxy-2-methylpentyl)but-2-enediamide
CID 110007312
(E)-3-(4-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 954315
(E)-3-(4-methoxyphenyl)-N-(2-methylbutyl)prop-2-enamide
CID 53243304
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413
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CID 680988

Frequently Asked Questions

What is the IUPAC name of (E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide?
The IUPAC name of (E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide (CID 110172316) is (E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide.
What is the SMILES notation for (E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide?
The canonical SMILES for (E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide is COc1ccc(NC(=O)/C=C/C(=O)NCC(C)C)cc1.
What is the InChIKey of (E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide?
The InChIKey is BLEBTQZHZXPJHK-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11(2)10-16-14(18)8-9-15(19)17-12-4-6-13(20-3)7-5-12/h4-9,11H,10H2,1-3H3,(H,16,18)(H,17,19)/b9-8+.
What are the key properties of (E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide?
(E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide has a molecular weight of 276.34 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide is sourced from PubChem (CID 110172316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).