N-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]-3-prop-2-ynoxyphenyl]prop-2-enamide

C18H17N3O3 — CID 167495896

IUPACN-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]-3-prop-2-ynoxyphenyl]prop-2-enamide
SMILESC#CCOc1cc(NC(=O)C=C)ccc1Oc1ncc(C)cc1N
InChIInChI=1S/C18H17N3O3/c1-4-8-23-16-10-13(21-17(22)5-2)6-7-15(16)24-18-14(19)9-12(3)11-20-18/h1,5-7,9-11H,2,8,19H2,3H3,(H,21,22)
InChIKeyYPFHYEBUNDSMHL-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.90
Rot. Bonds6

About N-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]-3-prop-2-ynoxyphenyl]prop-2-enamide

N-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]-3-prop-2-ynoxyphenyl]prop-2-enamide (PubChem CID 167495896) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]-3-prop-2-ynoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]-3-prop-2-ynoxyphenyl]prop-2-enamide
PubChem CID167495896
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]-3-prop-2-ynoxyphenyl]prop-2-enamide
SMILESC#CCOc1cc(NC(=O)C=C)ccc1Oc1ncc(C)cc1N
InChIInChI=1S/C18H17N3O3/c1-4-8-23-16-10-13(21-17(22)5-2)6-7-15(16)24-18-14(19)9-12(3)11-20-18/h1,5-7,9-11H,2,8,19H2,3H3,(H,21,22)
InChIKeyYPFHYEBUNDSMHL-UHFFFAOYSA-N
XLogP2.90
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-acetamido-4-[(3-amino-5-methyl-2-pyridinyl)oxy]phenyl]prop-2-enamide
CID 167496013
N-(3,4-diethoxyphenyl)prop-2-enamide
CID 43616319
N-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide
CID 167495922
N-(4-amino-3-methylphenyl)prop-2-enamide
CID 90104581
(E)-N-[4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]-4-prop-2-ynoxybut-2-enamide
CID 167495751
(E)-4-bromo-N-[3-methoxy-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]but-2-enamide
CID 167495872
N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 167495878
N-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide
CID 163280499
[2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate
CID 175493503
2-(2-chlorophenoxy)-5-methylpyridin-3-amine
CID 66279781
N-[3-chloro-4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 175055653
1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea
CID 118123567

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]-3-prop-2-ynoxyphenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]-3-prop-2-ynoxyphenyl]prop-2-enamide (CID 167495896) is N-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]-3-prop-2-ynoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]-3-prop-2-ynoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]-3-prop-2-ynoxyphenyl]prop-2-enamide is C#CCOc1cc(NC(=O)C=C)ccc1Oc1ncc(C)cc1N.
What is the InChIKey of N-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]-3-prop-2-ynoxyphenyl]prop-2-enamide?
The InChIKey is YPFHYEBUNDSMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-4-8-23-16-10-13(21-17(22)5-2)6-7-15(16)24-18-14(19)9-12(3)11-20-18/h1,5-7,9-11H,2,8,19H2,3H3,(H,21,22).
What are the key properties of N-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]-3-prop-2-ynoxyphenyl]prop-2-enamide?
N-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]-3-prop-2-ynoxyphenyl]prop-2-enamide has a molecular weight of 323.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]-3-prop-2-ynoxyphenyl]prop-2-enamide is sourced from PubChem (CID 167495896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).