N-[(E)-4-chlorobut-2-enyl]-3-(4-methoxyphenyl)propanamide

C14H18ClNO2 — CID 81429759

IUPACN-[(E)-4-chlorobut-2-enyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NC/C=C/CCl)cc1
InChIInChI=1S/C14H18ClNO2/c1-18-13-7-4-12(5-8-13)6-9-14(17)16-11-3-2-10-15/h2-5,7-8H,6,9-11H2,1H3,(H,16,17)/b3-2+
InChIKeyWSWBUEQJSAOOCM-NSCUHMNNSA-N
MW267.76 g/mol
LogP2.54
Rot. Bonds7

About N-[(E)-4-chlorobut-2-enyl]-3-(4-methoxyphenyl)propanamide

N-[(E)-4-chlorobut-2-enyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 81429759) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-3-(4-methoxyphenyl)propanamide
PubChem CID81429759
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NC/C=C/CCl)cc1
InChIInChI=1S/C14H18ClNO2/c1-18-13-7-4-12(5-8-13)6-9-14(17)16-11-3-2-10-15/h2-5,7-8H,6,9-11H2,1H3,(H,16,17)/b3-2+
InChIKeyWSWBUEQJSAOOCM-NSCUHMNNSA-N
XLogP2.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
N-[4-(chloromethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 114299962
3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
CID 4661025
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 3613637
N-(2-ethyl-2-hydroxybutyl)-3-(4-methoxyphenyl)propanamide
CID 65112662
N-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 115577590
N-[[1-(chloromethyl)cyclopentyl]methyl]-3-(4-methoxyphenyl)propanamide
CID 115363823
3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 18107472
N-(3-bromopropyl)-3-(4-methoxyphenyl)propanamide
CID 43133571
N-(2-amino-2-sulfanylideneethyl)-3-(4-methoxyphenyl)propanamide
CID 61127665
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propyl]propanamide
CID 40592074
3-(4-methoxyphenyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide
CID 90549032

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-3-(4-methoxyphenyl)propanamide (CID 81429759) is N-[(E)-4-chlorobut-2-enyl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)NC/C=C/CCl)cc1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is WSWBUEQJSAOOCM-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-18-13-7-4-12(5-8-13)6-9-14(17)16-11-3-2-10-15/h2-5,7-8H,6,9-11H2,1H3,(H,16,17)/b3-2+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-3-(4-methoxyphenyl)propanamide?
N-[(E)-4-chlorobut-2-enyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 267.76 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 81429759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).