methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate

C21H32N2O5 — CID 166583715

IUPACmethyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)Nc1ccc(N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H32N2O5/c1-21(2,3)28-20(26)23(4)17-14-12-16(13-15-17)22-18(24)10-8-6-7-9-11-19(25)27-5/h12-15H,6-11H2,1-5H3,(H,22,24)
InChIKeyQWGCNOUCMUYTRB-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.51
Rot. Bonds9

About methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate

methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate (PubChem CID 166583715) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate
PubChem CID166583715
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namemethyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)Nc1ccc(N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H32N2O5/c1-21(2,3)28-20(26)23(4)17-14-12-16(13-15-17)22-18(24)10-8-6-7-9-11-19(25)27-5/h12-15H,6-11H2,1-5H3,(H,22,24)
InChIKeyQWGCNOUCMUYTRB-UHFFFAOYSA-N
XLogP4.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate with MolForge

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Related Compounds

methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate
CID 118355522
methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate
CID 2741082
methyl 8-(4-ethynylanilino)-8-oxooctanoate
CID 156793808
4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
CID 172541501
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate
CID 176887538
methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate
CID 163595540
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-methylcarbamate
CID 25187106
ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate
CID 144961973
tert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate
CID 58024758
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461

Frequently Asked Questions

What is the IUPAC name of methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate?
The IUPAC name of methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate (CID 166583715) is methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate?
The canonical SMILES for methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)Nc1ccc(N(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate?
The InChIKey is QWGCNOUCMUYTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-21(2,3)28-20(26)23(4)17-14-12-16(13-15-17)22-18(24)10-8-6-7-9-11-19(25)27-5/h12-15H,6-11H2,1-5H3,(H,22,24).
What are the key properties of methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate?
methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate has a molecular weight of 392.50 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate is sourced from PubChem (CID 166583715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).