1-[[4-[3-(3-chlorophenyl)-1-hydroxyprop-2-ynyl]phenyl]methyl]-1-hydroxyurea

C17H15ClN2O3 — CID 19018192

IUPAC1-[[4-[3-(3-chlorophenyl)-1-hydroxyprop-2-ynyl]phenyl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)Cc1ccc(C(O)C#Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H15ClN2O3/c18-15-3-1-2-12(10-15)6-9-16(21)14-7-4-13(5-8-14)11-20(23)17(19)22/h1-5,7-8,10,16,21,23H,11H2,(H2,19,22)
InChIKeyOGEKJJMPFQGWMK-UHFFFAOYSA-N
MW330.77 g/mol
LogP2.69
Rot. Bonds3

About 1-[[4-[3-(3-chlorophenyl)-1-hydroxyprop-2-ynyl]phenyl]methyl]-1-hydroxyurea

1-[[4-[3-(3-chlorophenyl)-1-hydroxyprop-2-ynyl]phenyl]methyl]-1-hydroxyurea (PubChem CID 19018192) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 1-[[4-[3-(3-chlorophenyl)-1-hydroxyprop-2-ynyl]phenyl]methyl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[[4-[3-(3-chlorophenyl)-1-hydroxyprop-2-ynyl]phenyl]methyl]-1-hydroxyurea
PubChem CID19018192
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name1-[[4-[3-(3-chlorophenyl)-1-hydroxyprop-2-ynyl]phenyl]methyl]-1-hydroxyurea
SMILESNC(=O)N(O)Cc1ccc(C(O)C#Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H15ClN2O3/c18-15-3-1-2-12(10-15)6-9-16(21)14-7-4-13(5-8-14)11-20(23)17(19)22/h1-5,7-8,10,16,21,23H,11H2,(H2,19,22)
InChIKeyOGEKJJMPFQGWMK-UHFFFAOYSA-N
XLogP2.69
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chlorophenyl)methyl]-1-hydroxyurea
CID 134087459
3-(3-chlorophenyl)prop-2-ynamide
CID 22355190
1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea
CID 23381032
1-[[4-[3-[4-[[carbamoyl(hydroxy)amino]methyl]phenoxy]-5-chlorophenoxy]phenyl]methyl]-1-hydroxyurea
CID 54414474
1-chloro-3-[(3R)-3-phenylpent-1-ynyl]benzene
CID 138911197
1-[(4-bromophenyl)methyl]-1-hydroxyurea
CID 19780436
4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid
CID 19705966
2-(4-aminophenyl)ethyl-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamic acid
CID 69052441
(2S,3S)-2-[3-(3-chlorophenyl)prop-2-ynylamino]-3-methylpentanamide
CID 97252215
2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655
(2R)-2-amino-2-(3-chlorophenyl)acetamide
CID 11286873
[4-(aminomethyl)phenyl]-(3-chlorophenyl)methanol
CID 82026496

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(3-chlorophenyl)-1-hydroxyprop-2-ynyl]phenyl]methyl]-1-hydroxyurea?
The IUPAC name of 1-[[4-[3-(3-chlorophenyl)-1-hydroxyprop-2-ynyl]phenyl]methyl]-1-hydroxyurea (CID 19018192) is 1-[[4-[3-(3-chlorophenyl)-1-hydroxyprop-2-ynyl]phenyl]methyl]-1-hydroxyurea.
What is the SMILES notation for 1-[[4-[3-(3-chlorophenyl)-1-hydroxyprop-2-ynyl]phenyl]methyl]-1-hydroxyurea?
The canonical SMILES for 1-[[4-[3-(3-chlorophenyl)-1-hydroxyprop-2-ynyl]phenyl]methyl]-1-hydroxyurea is NC(=O)N(O)Cc1ccc(C(O)C#Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[[4-[3-(3-chlorophenyl)-1-hydroxyprop-2-ynyl]phenyl]methyl]-1-hydroxyurea?
The InChIKey is OGEKJJMPFQGWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c18-15-3-1-2-12(10-15)6-9-16(21)14-7-4-13(5-8-14)11-20(23)17(19)22/h1-5,7-8,10,16,21,23H,11H2,(H2,19,22).
What are the key properties of 1-[[4-[3-(3-chlorophenyl)-1-hydroxyprop-2-ynyl]phenyl]methyl]-1-hydroxyurea?
1-[[4-[3-(3-chlorophenyl)-1-hydroxyprop-2-ynyl]phenyl]methyl]-1-hydroxyurea has a molecular weight of 330.77 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(3-chlorophenyl)-1-hydroxyprop-2-ynyl]phenyl]methyl]-1-hydroxyurea is sourced from PubChem (CID 19018192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).