(E)-3-[hydroxy(methyl)amino]-1-[4-(pyridin-4-yloxymethyl)phenyl]prop-2-en-1-one

C16H16N2O3 — CID 134933136

IUPAC(E)-3-[hydroxy(methyl)amino]-1-[4-(pyridin-4-yloxymethyl)phenyl]prop-2-en-1-one
SMILESCN(O)/C=C/C(=O)c1ccc(COc2ccncc2)cc1
InChIInChI=1S/C16H16N2O3/c1-18(20)11-8-16(19)14-4-2-13(3-5-14)12-21-15-6-9-17-10-7-15/h2-11,20H,12H2,1H3/b11-8+
InChIKeyNVXBWQQDQABUOI-DHZHZOJOSA-N
MW284.32 g/mol
LogP2.68
Rot. Bonds6

About (E)-3-[hydroxy(methyl)amino]-1-[4-(pyridin-4-yloxymethyl)phenyl]prop-2-en-1-one

(E)-3-[hydroxy(methyl)amino]-1-[4-(pyridin-4-yloxymethyl)phenyl]prop-2-en-1-one (PubChem CID 134933136) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is (E)-3-[hydroxy(methyl)amino]-1-[4-(pyridin-4-yloxymethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[hydroxy(methyl)amino]-1-[4-(pyridin-4-yloxymethyl)phenyl]prop-2-en-1-one
PubChem CID134933136
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name(E)-3-[hydroxy(methyl)amino]-1-[4-(pyridin-4-yloxymethyl)phenyl]prop-2-en-1-one
SMILESCN(O)/C=C/C(=O)c1ccc(COc2ccncc2)cc1
InChIInChI=1S/C16H16N2O3/c1-18(20)11-8-16(19)14-4-2-13(3-5-14)12-21-15-6-9-17-10-7-15/h2-11,20H,12H2,1H3/b11-8+
InChIKeyNVXBWQQDQABUOI-DHZHZOJOSA-N
XLogP2.68
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-hydroxyphenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]prop-2-en-1-one
CID 46486412
3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 714531
(E)-3-(dimethylamino)-1-[4-[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
CID 71482427
4-[(4-methoxyphenyl)methoxy]pyridine
CID 54365889
3-[methyl-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propanoic acid
CID 119911946
(Z)-3-[hydroxy(methyl)amino]-1-(4-phenylphenyl)prop-2-en-1-one
CID 10060825
1-[4-[[4-[(4-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 10619405
(Z)-3-[hydroxy(methyl)amino]-2-methyl-1-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 10334800
2-[4-[(4-fluorophenyl)methoxy]phenyl]-2-oxoacetaldehyde
CID 13340101
N,N-dimethyl-4-[(4-methylphenoxy)methyl]benzamide
CID 86978503
1-(4-ethylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 3307819
methyl 4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008

Frequently Asked Questions

What is the IUPAC name of (E)-3-[hydroxy(methyl)amino]-1-[4-(pyridin-4-yloxymethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[hydroxy(methyl)amino]-1-[4-(pyridin-4-yloxymethyl)phenyl]prop-2-en-1-one (CID 134933136) is (E)-3-[hydroxy(methyl)amino]-1-[4-(pyridin-4-yloxymethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[hydroxy(methyl)amino]-1-[4-(pyridin-4-yloxymethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[hydroxy(methyl)amino]-1-[4-(pyridin-4-yloxymethyl)phenyl]prop-2-en-1-one is CN(O)/C=C/C(=O)c1ccc(COc2ccncc2)cc1.
What is the InChIKey of (E)-3-[hydroxy(methyl)amino]-1-[4-(pyridin-4-yloxymethyl)phenyl]prop-2-en-1-one?
The InChIKey is NVXBWQQDQABUOI-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-18(20)11-8-16(19)14-4-2-13(3-5-14)12-21-15-6-9-17-10-7-15/h2-11,20H,12H2,1H3/b11-8+.
What are the key properties of (E)-3-[hydroxy(methyl)amino]-1-[4-(pyridin-4-yloxymethyl)phenyl]prop-2-en-1-one?
(E)-3-[hydroxy(methyl)amino]-1-[4-(pyridin-4-yloxymethyl)phenyl]prop-2-en-1-one has a molecular weight of 284.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[hydroxy(methyl)amino]-1-[4-(pyridin-4-yloxymethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 134933136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).