3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate

C25H33NO4 — CID 19170770

IUPAC3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)OCCC(C)C)cc2)cc1
InChIInChI=1S/C25H33NO4/c1-4-5-6-7-17-29-23-14-10-20(11-15-23)24(27)26-22-12-8-21(9-13-22)25(28)30-18-16-19(2)3/h8-15,19H,4-7,16-18H2,1-3H3,(H,26,27)
InChIKeyNMMZWHATGBDMFR-UHFFFAOYSA-N
MW411.54 g/mol
LogP6.10
Rot. Bonds12

About 3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate

3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate (PubChem CID 19170770) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate.

Molecular Properties

Compound Name3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate
PubChem CID19170770
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)OCCC(C)C)cc2)cc1
InChIInChI=1S/C25H33NO4/c1-4-5-6-7-17-29-23-14-10-20(11-15-23)24(27)26-22-12-8-21(9-13-22)25(28)30-18-16-19(2)3/h8-15,19H,4-7,16-18H2,1-3H3,(H,26,27)
InChIKeyNMMZWHATGBDMFR-UHFFFAOYSA-N
XLogP6.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
N-[4-(3-methylbutoxy)phenyl]-4-pentoxybenzamide
CID 4949915
N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 4951578
4-pentoxy-N-(4-propan-2-yloxyphenyl)benzamide
CID 17340246
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
4-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17218814
N-(4-iodophenyl)-4-pentoxybenzamide
CID 4935000
4-hexoxy-N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]benzamide
CID 13388918
4-heptoxy-N-(4-sulfamoylphenyl)benzamide
CID 4950602

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate?
The IUPAC name of 3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate (CID 19170770) is 3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate.
What is the SMILES notation for 3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate?
The canonical SMILES for 3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate is CCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)OCCC(C)C)cc2)cc1.
What is the InChIKey of 3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate?
The InChIKey is NMMZWHATGBDMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-4-5-6-7-17-29-23-14-10-20(11-15-23)24(27)26-22-12-8-21(9-13-22)25(28)30-18-16-19(2)3/h8-15,19H,4-7,16-18H2,1-3H3,(H,26,27).
What are the key properties of 3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate?
3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate has a molecular weight of 411.54 g/mol, XLogP of 6.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate is sourced from PubChem (CID 19170770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).