N-[1-(3-acetamidophenyl)ethyl]but-2-enamide

C14H18N2O2 — CID 113221646

IUPACN-[1-(3-acetamidophenyl)ethyl]but-2-enamide
SMILESCC=CC(=O)NC(C)c1cccc(NC(C)=O)c1
InChIInChI=1S/C14H18N2O2/c1-4-6-14(18)15-10(2)12-7-5-8-13(9-12)16-11(3)17/h4-10H,1-3H3,(H,15,18)(H,16,17)
InChIKeyBUXRPPYXURLPOO-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.40
Rot. Bonds4

About N-[1-(3-acetamidophenyl)ethyl]but-2-enamide

N-[1-(3-acetamidophenyl)ethyl]but-2-enamide (PubChem CID 113221646) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[1-(3-acetamidophenyl)ethyl]but-2-enamide.

Molecular Properties

Compound NameN-[1-(3-acetamidophenyl)ethyl]but-2-enamide
PubChem CID113221646
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC NameN-[1-(3-acetamidophenyl)ethyl]but-2-enamide
SMILESCC=CC(=O)NC(C)c1cccc(NC(C)=O)c1
InChIInChI=1S/C14H18N2O2/c1-4-6-14(18)15-10(2)12-7-5-8-13(9-12)16-11(3)17/h4-10H,1-3H3,(H,15,18)(H,16,17)
InChIKeyBUXRPPYXURLPOO-UHFFFAOYSA-N
XLogP2.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-phenylethyl]but-2-enamide
CID 778457
N-[3-[1-(methylamino)ethyl]phenyl]acetamide
CID 43200396
N-[1-(3-acetamidophenyl)ethyl]-2-aminopropanamide
CID 54880242
N-[1-(3-acetamidophenyl)ethyl]-3-oxobutanamide
CID 54880254
(E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 37467981
N-[1-(3-acetamidophenyl)ethyl]benzamide
CID 46468162
N-[1-(3-acetamidophenyl)ethyl]-2-(methylamino)propanamide
CID 62638247
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-2-enamide
CID 112727974
(E)-N-[1-(3-acetamidophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 55581004
N-[(1R)-1-(3-acetamidophenyl)ethyl]-2-hydroxybenzamide
CID 38518872
tert-butyl N-[1-(3-acetamidophenyl)ethyl]carbamate
CID 63788679
N-[1-(3-acetamidophenyl)ethyl]-2-acetylbenzamide
CID 71867003

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-acetamidophenyl)ethyl]but-2-enamide?
The IUPAC name of N-[1-(3-acetamidophenyl)ethyl]but-2-enamide (CID 113221646) is N-[1-(3-acetamidophenyl)ethyl]but-2-enamide.
What is the SMILES notation for N-[1-(3-acetamidophenyl)ethyl]but-2-enamide?
The canonical SMILES for N-[1-(3-acetamidophenyl)ethyl]but-2-enamide is CC=CC(=O)NC(C)c1cccc(NC(C)=O)c1.
What is the InChIKey of N-[1-(3-acetamidophenyl)ethyl]but-2-enamide?
The InChIKey is BUXRPPYXURLPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-6-14(18)15-10(2)12-7-5-8-13(9-12)16-11(3)17/h4-10H,1-3H3,(H,15,18)(H,16,17).
What are the key properties of N-[1-(3-acetamidophenyl)ethyl]but-2-enamide?
N-[1-(3-acetamidophenyl)ethyl]but-2-enamide has a molecular weight of 246.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-acetamidophenyl)ethyl]but-2-enamide is sourced from PubChem (CID 113221646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).