3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide

C13H18N2O2 — CID 67417518

IUPAC3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide
SMILESCOc1ccc([C@H](C)NC(=O)C=C(C)N)cc1
InChIInChI=1S/C13H18N2O2/c1-9(14)8-13(16)15-10(2)11-4-6-12(17-3)7-5-11/h4-8,10H,14H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyKYKGWBXZKONGDR-JTQLQIEISA-N
MW234.30 g/mol
LogP1.73
Rot. Bonds4

About 3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide

3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide (PubChem CID 67417518) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide
PubChem CID67417518
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide
SMILESCOc1ccc([C@H](C)NC(=O)C=C(C)N)cc1
InChIInChI=1S/C13H18N2O2/c1-9(14)8-13(16)15-10(2)11-4-6-12(17-3)7-5-11/h4-8,10H,14H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyKYKGWBXZKONGDR-JTQLQIEISA-N
XLogP1.73
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.73
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-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide
CID 81370657
(E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 81359774
2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 81364080
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-methylbut-2-enamide
CID 95157068
4-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81364090
1-[(E)-2,3-dimethylbut-1-enyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108914630
(E)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 93486677
N-[1-(4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 17330111
2-(4-methoxyphenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94843836
3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81363998
3-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpropanamide
CID 81363654

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide?
The IUPAC name of 3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide (CID 67417518) is 3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide.
What is the SMILES notation for 3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide?
The canonical SMILES for 3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide is COc1ccc([C@H](C)NC(=O)C=C(C)N)cc1.
What is the InChIKey of 3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide?
The InChIKey is KYKGWBXZKONGDR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(14)8-13(16)15-10(2)11-4-6-12(17-3)7-5-11/h4-8,10H,14H2,1-3H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide?
3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide has a molecular weight of 234.30 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]but-2-enamide is sourced from PubChem (CID 67417518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).