methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate

C21H33NO5 — CID 133229844

IUPACmethyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate
SMILESCCCCCC(C)(OC)C(=O)Nc1ccc(OCCCC)c(C(=O)OC)c1
InChIInChI=1S/C21H33NO5/c1-6-8-10-13-21(3,26-5)20(24)22-16-11-12-18(27-14-9-7-2)17(15-16)19(23)25-4/h11-12,15H,6-10,13-14H2,1-5H3,(H,22,24)
InChIKeyBDBLFXFLYSCUCE-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.58
Rot. Bonds12

About methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate

methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate (PubChem CID 133229844) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate
PubChem CID133229844
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Namemethyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate
SMILESCCCCCC(C)(OC)C(=O)Nc1ccc(OCCCC)c(C(=O)OC)c1
InChIInChI=1S/C21H33NO5/c1-6-8-10-13-21(3,26-5)20(24)22-16-11-12-18(27-14-9-7-2)17(15-16)19(23)25-4/h11-12,15H,6-10,13-14H2,1-5H3,(H,22,24)
InChIKeyBDBLFXFLYSCUCE-UHFFFAOYSA-N
XLogP4.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate
CID 133205347
methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate
CID 133204105
methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate
CID 100765782
methyl 2-(2-methylpropoxy)-5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]benzoate
CID 100766289
methyl 2-ethoxy-5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]benzoate
CID 100760661
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-methoxy-2-methylheptanamide
CID 100702581
methyl 2-butoxy-5-[(2-ethoxy-2,4-dimethylpentanoyl)amino]benzoate
CID 133230017
ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate
CID 100766340
N-(4-butoxy-3-methylphenyl)-2-methoxy-2-methylpentanamide
CID 133245973
methyl 2-butoxy-5-[(2-cyclopropyl-2-methoxypropanoyl)amino]benzoate
CID 133229936
methyl 5-[(2-ethoxy-2-methylpentanoyl)amino]-2-propoxybenzoate
CID 133230051
methyl 2-methoxy-5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]benzoate
CID 100765762

Frequently Asked Questions

What is the IUPAC name of methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate?
The IUPAC name of methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate (CID 133229844) is methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate.
What is the SMILES notation for methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate?
The canonical SMILES for methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate is CCCCCC(C)(OC)C(=O)Nc1ccc(OCCCC)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate?
The InChIKey is BDBLFXFLYSCUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-6-8-10-13-21(3,26-5)20(24)22-16-11-12-18(27-14-9-7-2)17(15-16)19(23)25-4/h11-12,15H,6-10,13-14H2,1-5H3,(H,22,24).
What are the key properties of methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate?
methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate has a molecular weight of 379.50 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate is sourced from PubChem (CID 133229844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).