methyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate

C20H32N2O3 — CID 130331102

IUPACmethyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(N(CC(C)C)C2CCOCC2)c(N)c1
InChIInChI=1S/C20H32N2O3/c1-14(2)13-22(16-8-10-25-11-9-16)18-7-6-15(12-17(18)21)20(3,4)19(23)24-5/h6-7,12,14,16H,8-11,13,21H2,1-5H3
InChIKeyFSKPRHBQTDMVJJ-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.36
Rot. Bonds6

About methyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate

methyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate (PubChem CID 130331102) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is methyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate
PubChem CID130331102
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Namemethyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(N(CC(C)C)C2CCOCC2)c(N)c1
InChIInChI=1S/C20H32N2O3/c1-14(2)13-22(16-8-10-25-11-9-16)18-7-6-15(12-17(18)21)20(3,4)19(23)24-5/h6-7,12,14,16H,8-11,13,21H2,1-5H3
InChIKeyFSKPRHBQTDMVJJ-UHFFFAOYSA-N
XLogP3.36
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
N'-amino-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanimidamide
CID 135171855
2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide
CID 155658315
methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate
CID 140744545
methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 122587355
methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate
CID 135172196
(3R)-3-[3-amino-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153231
methyl 2-(3-amino-4-methylphenyl)-2-methylpropanoate
CID 23125474
methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate
CID 146552830
ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate
CID 126727432
methyl 3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyridine-2-carboxylate
CID 135171942
methyl (3R)-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoate
CID 135172012

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate (CID 130331102) is methyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(N(CC(C)C)C2CCOCC2)c(N)c1.
What is the InChIKey of methyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate?
The InChIKey is FSKPRHBQTDMVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-14(2)13-22(16-8-10-25-11-9-16)18-7-6-15(12-17(18)21)20(3,4)19(23)24-5/h6-7,12,14,16H,8-11,13,21H2,1-5H3.
What are the key properties of methyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate?
methyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate has a molecular weight of 348.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methylpropanoate is sourced from PubChem (CID 130331102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).