2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide

C21H24ClN3O4 — CID 146637053

IUPAC2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(OCC(=O)NO)c(Cl)c2)c1
InChIInChI=1S/C21H24ClN3O4/c1-13(2)14-6-5-7-15(10-14)21(3,4)24-20(27)23-16-8-9-18(17(22)11-16)29-12-19(26)25-28/h5-11,28H,1,12H2,2-4H3,(H,25,26)(H2,23,24,27)
InChIKeyGHILZCRPRPQOPE-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.31
Rot. Bonds7

About 2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide

2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide (PubChem CID 146637053) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide
PubChem CID146637053
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(OCC(=O)NO)c(Cl)c2)c1
InChIInChI=1S/C21H24ClN3O4/c1-13(2)14-6-5-7-15(10-14)21(3,4)24-20(27)23-16-8-9-18(17(22)11-16)29-12-19(26)25-28/h5-11,28H,1,12H2,2-4H3,(H,25,26)(H2,23,24,27)
InChIKeyGHILZCRPRPQOPE-UHFFFAOYSA-N
XLogP4.31
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 71462576
1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane
CID 144576138
2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 73296950
4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 788063
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea
CID 4246352
1-[4-chloro-3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 118259588
1-[2-(3-acetylphenyl)propan-2-yl]-3-(3-amino-4-chlorophenyl)urea
CID 90063329
1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 2308142
2-chloro-5-[2-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]propan-2-ylcarbamoylamino]benzamide
CID 78075223
1-(3-chloro-4-methoxyphenyl)-3-[2-(4-chlorophenyl)propan-2-yl]urea
CID 113216338
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-quinolin-2-ylurea
CID 67473072
1-(3,4-dichlorophenyl)-3-[2-(3-phenylphenyl)propan-2-yl]urea
CID 70850941

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide?
The IUPAC name of 2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide (CID 146637053) is 2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide.
What is the SMILES notation for 2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide?
The canonical SMILES for 2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide is C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(OCC(=O)NO)c(Cl)c2)c1.
What is the InChIKey of 2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide?
The InChIKey is GHILZCRPRPQOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-13(2)14-6-5-7-15(10-14)21(3,4)24-20(27)23-16-8-9-18(17(22)11-16)29-12-19(26)25-28/h5-11,28H,1,12H2,2-4H3,(H,25,26)(H2,23,24,27).
What are the key properties of 2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide?
2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide has a molecular weight of 417.89 g/mol, XLogP of 4.31, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide is sourced from PubChem (CID 146637053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).