(E)-3-(4-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide

C13H16ClNO2 — CID 2251334

IUPAC(E)-3-(4-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-17-10-2-9-15-13(16)8-5-11-3-6-12(14)7-4-11/h3-8H,2,9-10H2,1H3,(H,15,16)/b8-5+
InChIKeyOYGDEJQRFIXJSA-VMPITWQZSA-N
MW253.73 g/mol
LogP2.51
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 2251334) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
PubChem CID2251334
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(E)-3-(4-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-17-10-2-9-15-13(16)8-5-11-3-6-12(14)7-4-11/h3-8H,2,9-10H2,1H3,(H,15,16)/b8-5+
InChIKeyOYGDEJQRFIXJSA-VMPITWQZSA-N
XLogP2.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide (CID 2251334) is (E)-3-(4-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is OYGDEJQRFIXJSA-VMPITWQZSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-17-10-2-9-15-13(16)8-5-11-3-6-12(14)7-4-11/h3-8H,2,9-10H2,1H3,(H,15,16)/b8-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 253.73 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 2251334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).