(E)-3-(4-chlorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide

C14H14ClNO — CID 3033182

IUPAC(E)-3-(4-chlorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide
SMILESC#CCNC(=O)/C(C)=C(\C)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO/c1-4-9-16-14(17)11(3)10(2)12-5-7-13(15)8-6-12/h1,5-8H,9H2,2-3H3,(H,16,17)/b11-10+
InChIKeyBNDUZVKWQCXJFV-ZHACJKMWSA-N
MW247.72 g/mol
LogP2.88
Rot. Bonds3

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

(E)-3-(4-chlorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide (PubChem CID 3033182) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide
PubChem CID3033182
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name(E)-3-(4-chlorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide
SMILESC#CCNC(=O)/C(C)=C(\C)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO/c1-4-9-16-14(17)11(3)10(2)12-5-7-13(15)8-6-12/h1,5-8H,9H2,2-3H3,(H,16,17)/b11-10+
InChIKeyBNDUZVKWQCXJFV-ZHACJKMWSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide (CID 3033182) is (E)-3-(4-chlorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide is C#CCNC(=O)/C(C)=C(\C)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide?
The InChIKey is BNDUZVKWQCXJFV-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-4-9-16-14(17)11(3)10(2)12-5-7-13(15)8-6-12/h1,5-8H,9H2,2-3H3,(H,16,17)/b11-10+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide?
(E)-3-(4-chlorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide has a molecular weight of 247.72 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-methyl-N-prop-2-ynylbut-2-enamide is sourced from PubChem (CID 3033182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).