methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate

C20H34N2O3 — CID 122587033

IUPACmethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate
SMILESCOCC(CC(=O)OC)c1ccc(N(CC(C)C)CC(C)C)c(N)c1
InChIInChI=1S/C20H34N2O3/c1-14(2)11-22(12-15(3)4)19-8-7-16(9-18(19)21)17(13-24-5)10-20(23)25-6/h7-9,14-15,17H,10-13,21H2,1-6H3
InChIKeyPIVDOEBKHKQSSI-UHFFFAOYSA-N
MW350.50 g/mol
LogP3.68
Rot. Bonds10

About methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate

methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate (PubChem CID 122587033) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate
PubChem CID122587033
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Namemethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate
SMILESCOCC(CC(=O)OC)c1ccc(N(CC(C)C)CC(C)C)c(N)c1
InChIInChI=1S/C20H34N2O3/c1-14(2)11-22(12-15(3)4)19-8-7-16(9-18(19)21)17(13-24-5)10-20(23)25-6/h7-9,14-15,17H,10-13,21H2,1-6H3
InChIKeyPIVDOEBKHKQSSI-UHFFFAOYSA-N
XLogP3.68
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.68
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 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate
CID 122586806
methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-4-methoxybutanoate
CID 122587701
methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate
CID 122586714
ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate
CID 90464891
1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate
CID 175698572
methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate
CID 140744545
methyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate
CID 122587275
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid
CID 122587512
methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate
CID 146552830
methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate
CID 135172196
methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 122587355

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate?
The IUPAC name of methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate (CID 122587033) is methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate?
The canonical SMILES for methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate is COCC(CC(=O)OC)c1ccc(N(CC(C)C)CC(C)C)c(N)c1.
What is the InChIKey of methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate?
The InChIKey is PIVDOEBKHKQSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-14(2)11-22(12-15(3)4)19-8-7-16(9-18(19)21)17(13-24-5)10-20(23)25-6/h7-9,14-15,17H,10-13,21H2,1-6H3.
What are the key properties of methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate?
methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate has a molecular weight of 350.50 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate is sourced from PubChem (CID 122587033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).