2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid

C29H32N2O5 — CID 10239010

IUPAC2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(CN(Cc3ccccc3)C(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C29H32N2O5/c1-2-3-4-8-19-36-26-17-13-24(14-18-26)27(32)30-25-15-11-23(12-16-25)21-31(28(33)29(34)35)20-22-9-6-5-7-10-22/h5-7,9-18H,2-4,8,19-21H2,1H3,(H,30,32)(H,34,35)
InChIKeyFTIHOVWXUHDSKE-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.51
Rot. Bonds12

About 2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid

2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 10239010) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID10239010
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(CN(Cc3ccccc3)C(=O)C(=O)O)cc2)cc1
InChIInChI=1S/C29H32N2O5/c1-2-3-4-8-19-36-26-17-13-24(14-18-26)27(32)30-25-15-11-23(12-16-25)21-31(28(33)29(34)35)20-22-9-6-5-7-10-22/h5-7,9-18H,2-4,8,19-21H2,1H3,(H,30,32)(H,34,35)
InChIKeyFTIHOVWXUHDSKE-UHFFFAOYSA-N
XLogP5.51
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-heptoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 4950725
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
N-benzyl-4-[(4-heptoxybenzoyl)amino]benzamide
CID 43887413
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408
N-(4-pentoxyphenyl)-4-phenoxybenzamide
CID 5048433
4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17066999
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-pentoxybenzamide
CID 38810181
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
4-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17218814
N-[4-(3-methylbutoxy)phenyl]-4-pentoxybenzamide
CID 4949915
N-(4-iodophenyl)-4-pentoxybenzamide
CID 4935000

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid (CID 10239010) is 2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid is CCCCCCOc1ccc(C(=O)Nc2ccc(CN(Cc3ccccc3)C(=O)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is FTIHOVWXUHDSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-2-3-4-8-19-36-26-17-13-24(14-18-26)27(32)30-25-15-11-23(12-16-25)21-31(28(33)29(34)35)20-22-9-6-5-7-10-22/h5-7,9-18H,2-4,8,19-21H2,1H3,(H,30,32)(H,34,35).
What are the key properties of 2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid?
2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 488.58 g/mol, XLogP of 5.51, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[4-[(4-hexoxybenzoyl)amino]phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 10239010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).