2-[[(2-butyl-2-hydroxyhexanoyl)amino]-phenylcarbamoyl]benzoate

C24H29N2O5- — CID 7340270

IUPAC2-[[(2-butyl-2-hydroxyhexanoyl)amino]-phenylcarbamoyl]benzoate
SMILESCCCCC(O)(CCCC)C(=O)NN(C(=O)c1ccccc1C(=O)[O-])c1ccccc1
InChIInChI=1S/C24H30N2O5/c1-3-5-16-24(31,17-6-4-2)23(30)25-26(18-12-8-7-9-13-18)21(27)19-14-10-11-15-20(19)22(28)29/h7-15,31H,3-6,16-17H2,1-2H3,(H,25,30)(H,28,29)/p-1
InChIKeyCNHIPNLQOSFWMI-UHFFFAOYSA-M
MW425.51 g/mol
LogP2.84
Rot. Bonds10

About 2-[[(2-butyl-2-hydroxyhexanoyl)amino]-phenylcarbamoyl]benzoate

2-[[(2-butyl-2-hydroxyhexanoyl)amino]-phenylcarbamoyl]benzoate (PubChem CID 7340270) has the molecular formula C24H29N2O5- and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[[(2-butyl-2-hydroxyhexanoyl)amino]-phenylcarbamoyl]benzoate.

Molecular Properties

Compound Name2-[[(2-butyl-2-hydroxyhexanoyl)amino]-phenylcarbamoyl]benzoate
PubChem CID7340270
Molecular FormulaC24H29N2O5-
Molecular Weight425.51 g/mol
Exact Mass425.21
IUPAC Name2-[[(2-butyl-2-hydroxyhexanoyl)amino]-phenylcarbamoyl]benzoate
SMILESCCCCC(O)(CCCC)C(=O)NN(C(=O)c1ccccc1C(=O)[O-])c1ccccc1
InChIInChI=1S/C24H30N2O5/c1-3-5-16-24(31,17-6-4-2)23(30)25-26(18-12-8-7-9-13-18)21(27)19-14-10-11-15-20(19)22(28)29/h7-15,31H,3-6,16-17H2,1-2H3,(H,25,30)(H,28,29)/p-1
InChIKeyCNHIPNLQOSFWMI-UHFFFAOYSA-M
XLogP2.84
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(2-hydroxy-2-pentylheptanoyl)amino]-N-phenylcarbamate
CID 4589586
N'-(2-hexyl-2-hydroxyoctanoyl)-3-nitro-N-phenylbenzohydrazide
CID 3713841
2-butyl-N'-(4-fluorophenyl)sulfonyl-2-hydroxy-N'-phenylhexanehydrazide
CID 3137829
2-butyl-N'-[(Z)-3-(furan-2-yl)prop-2-enoyl]-2-hydroxy-N'-phenylhexanehydrazide
CID 6146088
2-(pentylcarbamoyl)benzoate
CID 7429981
1-[[2-hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]amino]-1,3-diphenylurea
CID 5174290
potassium 2-(diethylcarbamoyl)benzoate
CID 135085837
2-ethyl-2-hydroxyhexanoic acid
CID 20700530
2-butyl-2-phenylpentanedioic acid
CID 67892428
2-hydroxy-2-pentylheptanoic acid
CID 18462857
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
phthalate;tris(tetrabutylazanium);formate
CID 159902658

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-butyl-2-hydroxyhexanoyl)amino]-phenylcarbamoyl]benzoate?
The IUPAC name of 2-[[(2-butyl-2-hydroxyhexanoyl)amino]-phenylcarbamoyl]benzoate (CID 7340270) is 2-[[(2-butyl-2-hydroxyhexanoyl)amino]-phenylcarbamoyl]benzoate.
What is the SMILES notation for 2-[[(2-butyl-2-hydroxyhexanoyl)amino]-phenylcarbamoyl]benzoate?
The canonical SMILES for 2-[[(2-butyl-2-hydroxyhexanoyl)amino]-phenylcarbamoyl]benzoate is CCCCC(O)(CCCC)C(=O)NN(C(=O)c1ccccc1C(=O)[O-])c1ccccc1.
What is the InChIKey of 2-[[(2-butyl-2-hydroxyhexanoyl)amino]-phenylcarbamoyl]benzoate?
The InChIKey is CNHIPNLQOSFWMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30N2O5/c1-3-5-16-24(31,17-6-4-2)23(30)25-26(18-12-8-7-9-13-18)21(27)19-14-10-11-15-20(19)22(28)29/h7-15,31H,3-6,16-17H2,1-2H3,(H,25,30)(H,28,29)/p-1.
What are the key properties of 2-[[(2-butyl-2-hydroxyhexanoyl)amino]-phenylcarbamoyl]benzoate?
2-[[(2-butyl-2-hydroxyhexanoyl)amino]-phenylcarbamoyl]benzoate has a molecular weight of 425.51 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-butyl-2-hydroxyhexanoyl)amino]-phenylcarbamoyl]benzoate is sourced from PubChem (CID 7340270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).