methyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate

C19H27NO4 — CID 100751768

IUPACmethyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C2(C)CCCC2)cc1C(=O)OC
InChIInChI=1S/C19H27NO4/c1-4-5-12-24-16-9-8-14(13-15(16)17(21)23-3)20-18(22)19(2)10-6-7-11-19/h8-9,13H,4-7,10-12H2,1-3H3,(H,20,22)
InChIKeyAKABHUZGBJZXBQ-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.17
Rot. Bonds7

About methyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate

methyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate (PubChem CID 100751768) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate
PubChem CID100751768
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namemethyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C2(C)CCCC2)cc1C(=O)OC
InChIInChI=1S/C19H27NO4/c1-4-5-12-24-16-9-8-14(13-15(16)17(21)23-3)20-18(22)19(2)10-6-7-11-19/h8-9,13H,4-7,10-12H2,1-3H3,(H,20,22)
InChIKeyAKABHUZGBJZXBQ-UHFFFAOYSA-N
XLogP4.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.17
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

methyl 2-butoxy-5-[(1-methoxycycloheptanecarbonyl)amino]benzoate
CID 100756523
N-(4-butoxy-3-cyanophenyl)-1-methylcyclopentane-1-carboxamide
CID 100751895
methyl 2-ethoxy-5-[(1-propoxycyclopentanecarbonyl)amino]benzoate
CID 100766696
ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762133
methyl 2-ethoxy-5-[(1-ethoxycyclopentanecarbonyl)amino]benzoate
CID 100761596
N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methylcyclopentane-1-carboxamide
CID 95161970
methyl 2-ethoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762098
methyl 2-ethoxy-5-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]benzoate
CID 100744039
1-methyl-N-(3-methyl-4-propoxyphenyl)cyclopropane-1-carboxamide
CID 117059920
methyl 5-[(1-methoxy-3-methylcyclohexanecarbonyl)amino]-2-propoxybenzoate
CID 133229890
ethyl 2-butoxy-5-[(1-methoxy-4-methylcyclohexanecarbonyl)amino]benzoate
CID 100757676
methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate
CID 133229844

Frequently Asked Questions

What is the IUPAC name of methyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate?
The IUPAC name of methyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate (CID 100751768) is methyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate?
The canonical SMILES for methyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate is CCCCOc1ccc(NC(=O)C2(C)CCCC2)cc1C(=O)OC.
What is the InChIKey of methyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate?
The InChIKey is AKABHUZGBJZXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-4-5-12-24-16-9-8-14(13-15(16)17(21)23-3)20-18(22)19(2)10-6-7-11-19/h8-9,13H,4-7,10-12H2,1-3H3,(H,20,22).
What are the key properties of methyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate?
methyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate has a molecular weight of 333.43 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate is sourced from PubChem (CID 100751768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).