methyl 3-(6-hydroxyhexylcarbamoyl)benzoate

C15H21NO4 — CID 108799701

IUPACmethyl 3-(6-hydroxyhexylcarbamoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)NCCCCCCO)c1
InChIInChI=1S/C15H21NO4/c1-20-15(19)13-8-6-7-12(11-13)14(18)16-9-4-2-3-5-10-17/h6-8,11,17H,2-5,9-10H2,1H3,(H,16,18)
InChIKeyRXRLDOZULKXVNJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.76
Rot. Bonds8

About methyl 3-(6-hydroxyhexylcarbamoyl)benzoate

methyl 3-(6-hydroxyhexylcarbamoyl)benzoate (PubChem CID 108799701) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 3-(6-hydroxyhexylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(6-hydroxyhexylcarbamoyl)benzoate
PubChem CID108799701
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 3-(6-hydroxyhexylcarbamoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)NCCCCCCO)c1
InChIInChI=1S/C15H21NO4/c1-20-15(19)13-8-6-7-12(11-13)14(18)16-9-4-2-3-5-10-17/h6-8,11,17H,2-5,9-10H2,1H3,(H,16,18)
InChIKeyRXRLDOZULKXVNJ-UHFFFAOYSA-N
XLogP1.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(5-hydroxypentyl)benzamide
CID 107317897
ethyl 3-(tetradecylcarbamoyl)benzoate
CID 163748479
N-(5-hydroxypentyl)-3-(2-hydroxypropan-2-yl)benzamide
CID 110486103
3-acetamido-N-(4-hydroxybutyl)benzamide
CID 106843063
methyl 3-(3-piperidin-1-ylpropylcarbamoyl)benzoate
CID 11702224
3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487
2-[(3-methoxycarbonylbenzoyl)amino]acetic acid
CID 108786639
2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate
CID 70467136
N-(4-hydroxybutyl)-3-(2-methylpropoxy)benzamide
CID 106842963
methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate
CID 108786662
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
methyl 3-(2-methylpropylcarbamoyl)benzoate
CID 108786629

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-hydroxyhexylcarbamoyl)benzoate?
The IUPAC name of methyl 3-(6-hydroxyhexylcarbamoyl)benzoate (CID 108799701) is methyl 3-(6-hydroxyhexylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-(6-hydroxyhexylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-(6-hydroxyhexylcarbamoyl)benzoate is COC(=O)c1cccc(C(=O)NCCCCCCO)c1.
What is the InChIKey of methyl 3-(6-hydroxyhexylcarbamoyl)benzoate?
The InChIKey is RXRLDOZULKXVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-20-15(19)13-8-6-7-12(11-13)14(18)16-9-4-2-3-5-10-17/h6-8,11,17H,2-5,9-10H2,1H3,(H,16,18).
What are the key properties of methyl 3-(6-hydroxyhexylcarbamoyl)benzoate?
methyl 3-(6-hydroxyhexylcarbamoyl)benzoate has a molecular weight of 279.34 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-hydroxyhexylcarbamoyl)benzoate is sourced from PubChem (CID 108799701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).