3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one

C19H18N2O3 — CID 24745064

IUPAC3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one
SMILESCN(C)Cn1c(=O)oc2cc(C(=O)/C=C/c3ccccc3)ccc21
InChIInChI=1S/C19H18N2O3/c1-20(2)13-21-16-10-9-15(12-18(16)24-19(21)23)17(22)11-8-14-6-4-3-5-7-14/h3-12H,13H2,1-2H3/b11-8+
InChIKeyLULWPMRHGJPILP-DHZHZOJOSA-N
MW322.36 g/mol
LogP3.01
Rot. Bonds5

About 3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one

3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one (PubChem CID 24745064) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one
PubChem CID24745064
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one
SMILESCN(C)Cn1c(=O)oc2cc(C(=O)/C=C/c3ccccc3)ccc21
InChIInChI=1S/C19H18N2O3/c1-20(2)13-21-16-10-9-15(12-18(16)24-19(21)23)17(22)11-8-14-6-4-3-5-7-14/h3-12H,13H2,1-2H3/b11-8+
InChIKeyLULWPMRHGJPILP-DHZHZOJOSA-N
XLogP3.01
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one
CID 24744902
3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one
CID 24744903
3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82063191
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one
CID 54088296
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-phenylprop-2-en-1-one
CID 6374691
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid
CID 94723457
4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one
CID 6449466
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one (CID 24745064) is 3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one is CN(C)Cn1c(=O)oc2cc(C(=O)/C=C/c3ccccc3)ccc21.
What is the InChIKey of 3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one?
The InChIKey is LULWPMRHGJPILP-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-20(2)13-21-16-10-9-15(12-18(16)24-19(21)23)17(22)11-8-14-6-4-3-5-7-14/h3-12H,13H2,1-2H3/b11-8+.
What are the key properties of 3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one?
3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one has a molecular weight of 322.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 24745064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).