(E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide

C14H21N3O — CID 146076991

IUPAC(E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide
SMILESCC(c1cccnc1)N(C)C(=O)/C=C/CN(C)C
InChIInChI=1S/C14H21N3O/c1-12(13-7-5-9-15-11-13)17(4)14(18)8-6-10-16(2)3/h5-9,11-12H,10H2,1-4H3/b8-6+
InChIKeyMBODULNXGCZSDZ-SOFGYWHQSA-N
MW247.34 g/mol
LogP1.72
Rot. Bonds5

About (E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide

(E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide (PubChem CID 146076991) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide
PubChem CID146076991
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide
SMILESCC(c1cccnc1)N(C)C(=O)/C=C/CN(C)C
InChIInChI=1S/C14H21N3O/c1-12(13-7-5-9-15-11-13)17(4)14(18)8-6-10-16(2)3/h5-9,11-12H,10H2,1-4H3/b8-6+
InChIKeyMBODULNXGCZSDZ-SOFGYWHQSA-N
XLogP1.72
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)phenyl]-N-methyl-N-(1-pyridin-3-ylethyl)prop-2-enamide
CID 60597595
(Z)-3-(2-methoxyphenyl)-N-methyl-N-[(1R)-1-pyridin-3-ylethyl]but-2-enamide
CID 99894138
(E)-4-(dimethylamino)-N-methyl-N-(3-pyridin-3-ylcyclobutyl)but-2-enamide
CID 146076745
4-(diethylamino)-N-methyl-N-[(1R)-1-pyridin-3-ylethyl]benzamide
CID 95195499
4-methoxy-N-methyl-N-(1-pyridin-3-ylethyl)pyridine-2-carboxamide
CID 90649462
2-(3-bromophenyl)-N-methyl-N-[(1R)-1-pyridin-3-ylethyl]acetamide
CID 95690418
1-(4-methoxyphenyl)-N-methyl-N-(1-pyridin-3-ylethyl)cyclopropane-1-carboxamide
CID 56745365
5-chloro-N-methyl-N-(1-pyridin-3-ylethyl)furan-2-carboxamide
CID 86858321
3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 95239166
N-methyl-N-propan-2-yl-2-[[(1S)-1-pyridin-3-ylethyl]amino]acetamide
CID 81404782
2-[methyl(3-pyridin-3-ylprop-2-enoyl)amino]propanoic acid
CID 76947242
5-chloro-2-fluoro-N-methyl-N-(1-pyridin-3-ylethyl)benzamide
CID 77080919

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide (CID 146076991) is (E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide is CC(c1cccnc1)N(C)C(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide?
The InChIKey is MBODULNXGCZSDZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H21N3O/c1-12(13-7-5-9-15-11-13)17(4)14(18)8-6-10-16(2)3/h5-9,11-12H,10H2,1-4H3/b8-6+.
What are the key properties of (E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide?
(E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide has a molecular weight of 247.34 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide is sourced from PubChem (CID 146076991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).