N-methyl-N-[2-[4-(5-pentylpyrimidin-2-yl)phenoxy]ethyl]prop-2-enamide

C21H27N3O2 — CID 134245492

IUPACN-methyl-N-[2-[4-(5-pentylpyrimidin-2-yl)phenoxy]ethyl]prop-2-enamide
SMILESC=CC(=O)N(C)CCOc1ccc(-c2ncc(CCCCC)cn2)cc1
InChIInChI=1S/C21H27N3O2/c1-4-6-7-8-17-15-22-21(23-16-17)18-9-11-19(12-10-18)26-14-13-24(3)20(25)5-2/h5,9-12,15-16H,2,4,6-8,13-14H2,1,3H3
InChIKeyOHJKBSNEEFFTKR-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.90
Rot. Bonds10

About N-methyl-N-[2-[4-(5-pentylpyrimidin-2-yl)phenoxy]ethyl]prop-2-enamide

N-methyl-N-[2-[4-(5-pentylpyrimidin-2-yl)phenoxy]ethyl]prop-2-enamide (PubChem CID 134245492) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-methyl-N-[2-[4-(5-pentylpyrimidin-2-yl)phenoxy]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[2-[4-(5-pentylpyrimidin-2-yl)phenoxy]ethyl]prop-2-enamide
PubChem CID134245492
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-methyl-N-[2-[4-(5-pentylpyrimidin-2-yl)phenoxy]ethyl]prop-2-enamide
SMILESC=CC(=O)N(C)CCOc1ccc(-c2ncc(CCCCC)cn2)cc1
InChIInChI=1S/C21H27N3O2/c1-4-6-7-8-17-15-22-21(23-16-17)18-9-11-19(12-10-18)26-14-13-24(3)20(25)5-2/h5,9-12,15-16H,2,4,6-8,13-14H2,1,3H3
InChIKeyOHJKBSNEEFFTKR-UHFFFAOYSA-N
XLogP3.90
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[3-[4-(4-butoxyphenyl)phenyl]propyl]-N-methylprop-2-enamide
CID 134246358
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
5-decyl-2-[4-(2-methoxyethoxy)phenyl]pyrimidine
CID 19891536
butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine
CID 158056138
[4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
CID 54411583
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
CID 54566949
N-[2-[3-ethyl-4-[2-methyl-4-(4-pentylphenyl)phenyl]phenoxy]ethyl]-N-methylprop-2-enamide
CID 134244931
5-pentyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine
CID 19891615
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
CID 158372966
5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine
CID 161112053

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[4-(5-pentylpyrimidin-2-yl)phenoxy]ethyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[2-[4-(5-pentylpyrimidin-2-yl)phenoxy]ethyl]prop-2-enamide (CID 134245492) is N-methyl-N-[2-[4-(5-pentylpyrimidin-2-yl)phenoxy]ethyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[2-[4-(5-pentylpyrimidin-2-yl)phenoxy]ethyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[2-[4-(5-pentylpyrimidin-2-yl)phenoxy]ethyl]prop-2-enamide is C=CC(=O)N(C)CCOc1ccc(-c2ncc(CCCCC)cn2)cc1.
What is the InChIKey of N-methyl-N-[2-[4-(5-pentylpyrimidin-2-yl)phenoxy]ethyl]prop-2-enamide?
The InChIKey is OHJKBSNEEFFTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-4-6-7-8-17-15-22-21(23-16-17)18-9-11-19(12-10-18)26-14-13-24(3)20(25)5-2/h5,9-12,15-16H,2,4,6-8,13-14H2,1,3H3.
What are the key properties of N-methyl-N-[2-[4-(5-pentylpyrimidin-2-yl)phenoxy]ethyl]prop-2-enamide?
N-methyl-N-[2-[4-(5-pentylpyrimidin-2-yl)phenoxy]ethyl]prop-2-enamide has a molecular weight of 353.47 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[4-(5-pentylpyrimidin-2-yl)phenoxy]ethyl]prop-2-enamide is sourced from PubChem (CID 134245492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).