1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea

C25H35N3O3 — CID 5174290

IUPAC1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea
SMILESCC(C)CCC(O)(CCC(C)C)C(=O)NN(C(=O)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C25H35N3O3/c1-19(2)15-17-25(31,18-16-20(3)4)23(29)27-28(22-13-9-6-10-14-22)24(30)26-21-11-7-5-8-12-21/h5-14,19-20,31H,15-18H2,1-4H3,(H,26,30)(H,27,29)
InChIKeyBSSDTQRFYVKOLV-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.36
Rot. Bonds9

About 1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea

1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea (PubChem CID 5174290) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea.

Molecular Properties

Compound Name1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea
PubChem CID5174290
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea
SMILESCC(C)CCC(O)(CCC(C)C)C(=O)NN(C(=O)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C25H35N3O3/c1-19(2)15-17-25(31,18-16-20(3)4)23(29)27-28(22-13-9-6-10-14-22)24(30)26-21-11-7-5-8-12-21/h5-14,19-20,31H,15-18H2,1-4H3,(H,26,30)(H,27,29)
InChIKeyBSSDTQRFYVKOLV-UHFFFAOYSA-N
XLogP5.36
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea?
The IUPAC name of 1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea (CID 5174290) is 1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea.
What is the SMILES notation for 1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea?
The canonical SMILES for 1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea is CC(C)CCC(O)(CCC(C)C)C(=O)NN(C(=O)Nc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea?
The InChIKey is BSSDTQRFYVKOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-19(2)15-17-25(31,18-16-20(3)4)23(29)27-28(22-13-9-6-10-14-22)24(30)26-21-11-7-5-8-12-21/h5-14,19-20,31H,15-18H2,1-4H3,(H,26,30)(H,27,29).
What are the key properties of 1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea?
1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea has a molecular weight of 425.57 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea is sourced from PubChem (CID 5174290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).