1-(2-bromophenyl)-3-ethyl-1-hydroxyurea;1-(2,5-dichlorophenyl)-3-ethyl-1-hydroxyurea;ethyl 4-[ethylcarbamoyl(hydroxy)amino]benzoate;1-hydroxy-1-(2-methoxycyclohexyl)-3-propylurea;1-hydroxy-1-(2-methoxyphenyl)-3-propan-2-ylurea;1-hydroxy-1-(3-methylphenyl)-3-propylurea

C63H91BrCl2N12O16 — CID 158317985

IUPAC1-(2-bromophenyl)-3-ethyl-1-hydroxyurea;1-(2,5-dichlorophenyl)-3-ethyl-1-hydroxyurea;ethyl 4-[ethylcarbamoyl(hydroxy)amino]benzoate;1-hydroxy-1-(2-methoxycyclohexyl)-3-propylurea;1-hydroxy-1-(2-methoxyphenyl)-3-propan-2-ylurea;1-hydroxy-1-(3-methylphenyl)-3-propylurea
SMILESCCCNC(=O)N(O)C1CCCCC1OC.CCCNC(=O)N(O)c1cccc(C)c1.CCNC(=O)N(O)c1cc(Cl)ccc1Cl.CCNC(=O)N(O)c1ccc(C(=O)OCC)cc1.CCNC(=O)N(O)c1ccccc1Br.COc1ccccc1N(O)C(=O)NC(C)C
InChIInChI=1S/C12H16N2O4.C11H16N2O3.C11H22N2O3.C11H16N2O2.C9H11BrN2O2.C9H10Cl2N2O2/c1-3-13-12(16)14(17)10-7-5-9(6-8-10)11(15)18-4-2;1-8(2)12-11(14)13(15)9-6-4-5-7-10(9)16-3;1-3-8-12-11(14)13(15)9-6-4-5-7-10(9)16-2;1-3-7-12-11(14)13(15)10-6-4-5-9(2)8-10;1-2-11-9(13)12(14)8-6-4-3-5-7(8)10;1-2-12-9(14)13(15)8-5-6(10)3-4-7(8)11/h5-8,17H,3-4H2,1-2H3,(H,13,16);4-8,15H,1-3H3,(H,12,14);9-10,15H,3-8H2,1-2H3,(H,12,14);4-6,8,15H,3,7H2,1-2H3,(H,12,14);3-6,14H,2H2,1H3,(H,11,13);3-5,15H,2H2,1H3,(H,12,14)
InChIKeyGOMRWOAGXUFKOI-UHFFFAOYSA-N
MW1423.30 g/mol
LogP13.15
Rot. Bonds18

About 1-(2-bromophenyl)-3-ethyl-1-hydroxyurea;1-(2,5-dichlorophenyl)-3-ethyl-1-hydroxyurea;ethyl 4-[ethylcarbamoyl(hydroxy)amino]benzoate;1-hydroxy-1-(2-methoxycyclohexyl)-3-propylurea;1-hydroxy-1-(2-methoxyphenyl)-3-propan-2-ylurea;1-hydroxy-1-(3-methylphenyl)-3-propylurea

1-(2-bromophenyl)-3-ethyl-1-hydroxyurea;1-(2,5-dichlorophenyl)-3-ethyl-1-hydroxyurea;ethyl 4-[ethylcarbamoyl(hydroxy)amino]benzoate;1-hydroxy-1-(2-methoxycyclohexyl)-3-propylurea;1-hydroxy-1-(2-methoxyphenyl)-3-propan-2-ylurea;1-hydroxy-1-(3-methylphenyl)-3-propylurea (PubChem CID 158317985) has the molecular formula C63H91BrCl2N12O16 and a molecular weight of 1423.30 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-ethyl-1-hydroxyurea;1-(2,5-dichlorophenyl)-3-ethyl-1-hydroxyurea;ethyl 4-[ethylcarbamoyl(hydroxy)amino]benzoate;1-hydroxy-1-(2-methoxycyclohexyl)-3-propylurea;1-hydroxy-1-(2-methoxyphenyl)-3-propan-2-ylurea;1-hydroxy-1-(3-methylphenyl)-3-propylurea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-ethyl-1-hydroxyurea;1-(2,5-dichlorophenyl)-3-ethyl-1-hydroxyurea;ethyl 4-[ethylcarbamoyl(hydroxy)amino]benzoate;1-hydroxy-1-(2-methoxycyclohexyl)-3-propylurea;1-hydroxy-1-(2-methoxyphenyl)-3-propan-2-ylurea;1-hydroxy-1-(3-methylphenyl)-3-propylurea
PubChem CID158317985
Molecular FormulaC63H91BrCl2N12O16
Molecular Weight1423.30 g/mol
Exact Mass1420.52
IUPAC Name1-(2-bromophenyl)-3-ethyl-1-hydroxyurea;1-(2,5-dichlorophenyl)-3-ethyl-1-hydroxyurea;ethyl 4-[ethylcarbamoyl(hydroxy)amino]benzoate;1-hydroxy-1-(2-methoxycyclohexyl)-3-propylurea;1-hydroxy-1-(2-methoxyphenyl)-3-propan-2-ylurea;1-hydroxy-1-(3-methylphenyl)-3-propylurea
SMILESCCCNC(=O)N(O)C1CCCCC1OC.CCCNC(=O)N(O)c1cccc(C)c1.CCNC(=O)N(O)c1cc(Cl)ccc1Cl.CCNC(=O)N(O)c1ccc(C(=O)OCC)cc1.CCNC(=O)N(O)c1ccccc1Br.COc1ccccc1N(O)C(=O)NC(C)C
InChIInChI=1S/C12H16N2O4.C11H16N2O3.C11H22N2O3.C11H16N2O2.C9H11BrN2O2.C9H10Cl2N2O2/c1-3-13-12(16)14(17)10-7-5-9(6-8-10)11(15)18-4-2;1-8(2)12-11(14)13(15)9-6-4-5-7-10(9)16-3;1-3-8-12-11(14)13(15)9-6-4-5-7-10(9)16-2;1-3-7-12-11(14)13(15)10-6-4-5-9(2)8-10;1-2-11-9(13)12(14)8-6-4-3-5-7(8)10;1-2-12-9(14)13(15)8-5-6(10)3-4-7(8)11/h5-8,17H,3-4H2,1-2H3,(H,13,16);4-8,15H,1-3H3,(H,12,14);9-10,15H,3-8H2,1-2H3,(H,12,14);4-6,8,15H,3,7H2,1-2H3,(H,12,14);3-6,14H,2H2,1H3,(H,11,13);3-5,15H,2H2,1H3,(H,12,14)
InChIKeyGOMRWOAGXUFKOI-UHFFFAOYSA-N
XLogP13.15
TPSA360.18 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001423.30
LogP ≤ 513.15
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-ethyl-1-hydroxyurea;1-(2,5-dichlorophenyl)-3-ethyl-1-hydroxyurea;ethyl 4-[ethylcarbamoyl(hydroxy)amino]benzoate;1-hydroxy-1-(2-methoxycyclohexyl)-3-propylurea;1-hydroxy-1-(2-methoxyphenyl)-3-propan-2-ylurea;1-hydroxy-1-(3-methylphenyl)-3-propylurea?
The IUPAC name of 1-(2-bromophenyl)-3-ethyl-1-hydroxyurea;1-(2,5-dichlorophenyl)-3-ethyl-1-hydroxyurea;ethyl 4-[ethylcarbamoyl(hydroxy)amino]benzoate;1-hydroxy-1-(2-methoxycyclohexyl)-3-propylurea;1-hydroxy-1-(2-methoxyphenyl)-3-propan-2-ylurea;1-hydroxy-1-(3-methylphenyl)-3-propylurea (CID 158317985) is 1-(2-bromophenyl)-3-ethyl-1-hydroxyurea;1-(2,5-dichlorophenyl)-3-ethyl-1-hydroxyurea;ethyl 4-[ethylcarbamoyl(hydroxy)amino]benzoate;1-hydroxy-1-(2-methoxycyclohexyl)-3-propylurea;1-hydroxy-1-(2-methoxyphenyl)-3-propan-2-ylurea;1-hydroxy-1-(3-methylphenyl)-3-propylurea.
What is the SMILES notation for 1-(2-bromophenyl)-3-ethyl-1-hydroxyurea;1-(2,5-dichlorophenyl)-3-ethyl-1-hydroxyurea;ethyl 4-[ethylcarbamoyl(hydroxy)amino]benzoate;1-hydroxy-1-(2-methoxycyclohexyl)-3-propylurea;1-hydroxy-1-(2-methoxyphenyl)-3-propan-2-ylurea;1-hydroxy-1-(3-methylphenyl)-3-propylurea?
The canonical SMILES for 1-(2-bromophenyl)-3-ethyl-1-hydroxyurea;1-(2,5-dichlorophenyl)-3-ethyl-1-hydroxyurea;ethyl 4-[ethylcarbamoyl(hydroxy)amino]benzoate;1-hydroxy-1-(2-methoxycyclohexyl)-3-propylurea;1-hydroxy-1-(2-methoxyphenyl)-3-propan-2-ylurea;1-hydroxy-1-(3-methylphenyl)-3-propylurea is CCCNC(=O)N(O)C1CCCCC1OC.CCCNC(=O)N(O)c1cccc(C)c1.CCNC(=O)N(O)c1cc(Cl)ccc1Cl.CCNC(=O)N(O)c1ccc(C(=O)OCC)cc1.CCNC(=O)N(O)c1ccccc1Br.COc1ccccc1N(O)C(=O)NC(C)C.
What is the InChIKey of 1-(2-bromophenyl)-3-ethyl-1-hydroxyurea;1-(2,5-dichlorophenyl)-3-ethyl-1-hydroxyurea;ethyl 4-[ethylcarbamoyl(hydroxy)amino]benzoate;1-hydroxy-1-(2-methoxycyclohexyl)-3-propylurea;1-hydroxy-1-(2-methoxyphenyl)-3-propan-2-ylurea;1-hydroxy-1-(3-methylphenyl)-3-propylurea?
The InChIKey is GOMRWOAGXUFKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4.C11H16N2O3.C11H22N2O3.C11H16N2O2.C9H11BrN2O2.C9H10Cl2N2O2/c1-3-13-12(16)14(17)10-7-5-9(6-8-10)11(15)18-4-2;1-8(2)12-11(14)13(15)9-6-4-5-7-10(9)16-3;1-3-8-12-11(14)13(15)9-6-4-5-7-10(9)16-2;1-3-7-12-11(14)13(15)10-6-4-5-9(2)8-10;1-2-11-9(13)12(14)8-6-4-3-5-7(8)10;1-2-12-9(14)13(15)8-5-6(10)3-4-7(8)11/h5-8,17H,3-4H2,1-2H3,(H,13,16);4-8,15H,1-3H3,(H,12,14);9-10,15H,3-8H2,1-2H3,(H,12,14);4-6,8,15H,3,7H2,1-2H3,(H,12,14);3-6,14H,2H2,1H3,(H,11,13);3-5,15H,2H2,1H3,(H,12,14).
What are the key properties of 1-(2-bromophenyl)-3-ethyl-1-hydroxyurea;1-(2,5-dichlorophenyl)-3-ethyl-1-hydroxyurea;ethyl 4-[ethylcarbamoyl(hydroxy)amino]benzoate;1-hydroxy-1-(2-methoxycyclohexyl)-3-propylurea;1-hydroxy-1-(2-methoxyphenyl)-3-propan-2-ylurea;1-hydroxy-1-(3-methylphenyl)-3-propylurea?
1-(2-bromophenyl)-3-ethyl-1-hydroxyurea;1-(2,5-dichlorophenyl)-3-ethyl-1-hydroxyurea;ethyl 4-[ethylcarbamoyl(hydroxy)amino]benzoate;1-hydroxy-1-(2-methoxycyclohexyl)-3-propylurea;1-hydroxy-1-(2-methoxyphenyl)-3-propan-2-ylurea;1-hydroxy-1-(3-methylphenyl)-3-propylurea has a molecular weight of 1423.30 g/mol, XLogP of 13.15, 18 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-ethyl-1-hydroxyurea;1-(2,5-dichlorophenyl)-3-ethyl-1-hydroxyurea;ethyl 4-[ethylcarbamoyl(hydroxy)amino]benzoate;1-hydroxy-1-(2-methoxycyclohexyl)-3-propylurea;1-hydroxy-1-(2-methoxyphenyl)-3-propan-2-ylurea;1-hydroxy-1-(3-methylphenyl)-3-propylurea is sourced from PubChem (CID 158317985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).