(E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide

C14H20N2O2 — CID 82354320

IUPAC(E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
SMILESCCC(CN)NC(=O)/C=C/c1cccc(OC)c1
InChIInChI=1S/C14H20N2O2/c1-3-12(10-15)16-14(17)8-7-11-5-4-6-13(9-11)18-2/h4-9,12H,3,10,15H2,1-2H3,(H,16,17)/b8-7+
InChIKeyYQTFCQUNPHNTGQ-BQYQJAHWSA-N
MW248.33 g/mol
LogP1.56
Rot. Bonds6

About (E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide

(E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 82354320) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID82354320
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
SMILESCCC(CN)NC(=O)/C=C/c1cccc(OC)c1
InChIInChI=1S/C14H20N2O2/c1-3-12(10-15)16-14(17)8-7-11-5-4-6-13(9-11)18-2/h4-9,12H,3,10,15H2,1-2H3,(H,16,17)/b8-7+
InChIKeyYQTFCQUNPHNTGQ-BQYQJAHWSA-N
XLogP1.56
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.56
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

(E)-N-(4-hydroxy-1-methoxybutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 103850896
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 79252669
(E)-N-(1-aminobutan-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 82354337
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43091753
ethyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-methylphenyl)propanoate
CID 119037247
(E)-N-(1-aminobutan-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 82354335
(E)-3-(3-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]prop-2-enamide
CID 82723936
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
(E)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 103867123
N-(2-hydroxy-2-methylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 77056258
N-(3-hydroxy-2-methylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 77055664
(E)-3-(3-methoxyphenyl)-N-[(1R)-1-(4-phenylphenyl)ethyl]prop-2-enamide
CID 7948884

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide (CID 82354320) is (E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide is CCC(CN)NC(=O)/C=C/c1cccc(OC)c1.
What is the InChIKey of (E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is YQTFCQUNPHNTGQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-12(10-15)16-14(17)8-7-11-5-4-6-13(9-11)18-2/h4-9,12H,3,10,15H2,1-2H3,(H,16,17)/b8-7+.
What are the key properties of (E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide?
(E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 248.33 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-aminobutan-2-yl)-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 82354320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).