2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate

C25H32N2O6 — CID 70467136

IUPAC2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate
SMILESCCCCNC(=O)c1cccc(C(=O)OC)c1.CCCCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO3.C12H15NO3/c1-3-4-8-14-12(15)10-6-5-7-11(9-10)13(16)17-2;1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(15)16/h5-7,9H,3-4,8H2,1-2H3,(H,14,15);4-7H,2-3,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyFLTJVFJEQLQHCF-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.92
Rot. Bonds10

About 2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate

2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate (PubChem CID 70467136) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate.

Molecular Properties

Compound Name2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate
PubChem CID70467136
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate
SMILESCCCCNC(=O)c1cccc(C(=O)OC)c1.CCCCNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C13H17NO3.C12H15NO3/c1-3-4-8-14-12(15)10-6-5-7-11(9-10)13(16)17-2;1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(15)16/h5-7,9H,3-4,8H2,1-2H3,(H,14,15);4-7H,2-3,8H2,1H3,(H,13,14)(H,15,16)
InChIKeyFLTJVFJEQLQHCF-UHFFFAOYSA-N
XLogP3.92
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]benzoic acid
CID 113083357
methyl 3-(6-hydroxyhexylcarbamoyl)benzoate
CID 108799701
2-[[4-(butylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17195127
methyl 3-[[5-(butylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109102052
ethyl 3-(tetradecylcarbamoyl)benzoate
CID 163748479
2-[(3-methoxycarbonylphenyl)carbamoyl]benzoic acid
CID 746419
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
methyl 3-(3-piperidin-1-ylpropylcarbamoyl)benzoate
CID 11702224
2-[(3-methoxycarbonylbenzoyl)amino]acetic acid
CID 108786639

Frequently Asked Questions

What is the IUPAC name of 2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate?
The IUPAC name of 2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate (CID 70467136) is 2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate.
What is the SMILES notation for 2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate?
The canonical SMILES for 2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate is CCCCNC(=O)c1cccc(C(=O)OC)c1.CCCCNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate?
The InChIKey is FLTJVFJEQLQHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.C12H15NO3/c1-3-4-8-14-12(15)10-6-5-7-11(9-10)13(16)17-2;1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(15)16/h5-7,9H,3-4,8H2,1-2H3,(H,14,15);4-7H,2-3,8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate?
2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate has a molecular weight of 456.54 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylcarbamoyl)benzoic acid;methyl 3-(butylcarbamoyl)benzoate is sourced from PubChem (CID 70467136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).