methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate

C21H36N2O3 — CID 122586806

IUPACmethyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate
SMILESCCC(CC(=O)OC)c1ccc(N(CC(C)C)CC(C)(O)CC)c(N)c1
InChIInChI=1S/C21H36N2O3/c1-7-16(12-20(24)26-6)17-9-10-19(18(22)11-17)23(13-15(3)4)14-21(5,25)8-2/h9-11,15-16,25H,7-8,12-14,22H2,1-6H3
InChIKeyHTGNIACDUVRSOW-UHFFFAOYSA-N
MW364.53 g/mol
LogP3.95
Rot. Bonds10

About methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate

methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate (PubChem CID 122586806) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate
PubChem CID122586806
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Namemethyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate
SMILESCCC(CC(=O)OC)c1ccc(N(CC(C)C)CC(C)(O)CC)c(N)c1
InChIInChI=1S/C21H36N2O3/c1-7-16(12-20(24)26-6)17-9-10-19(18(22)11-17)23(13-15(3)4)14-21(5,25)8-2/h9-11,15-16,25H,7-8,12-14,22H2,1-6H3
InChIKeyHTGNIACDUVRSOW-UHFFFAOYSA-N
XLogP3.95
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.95
H-Bond Donors ≤ 52
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-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate
CID 122587033
methyl 3-[5-amino-4-[bis(2-methylpropyl)amino]-2-fluorophenyl]pentanoate
CID 122586714
methyl 3-[3-amino-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 122587355
methyl 3-[3-amino-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoate
CID 122587601
ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate
CID 90464891
methyl 3-[3-amino-4-[(1,1-dihydroxythian-4-yl)-propylamino]phenyl]pentanoate
CID 122586517
methyl (3R)-3-[3-amino-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135153246
methyl (3R)-3-[3-amino-4-[[1-(1-hydroxy-3-methylbutyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoate
CID 146552830
1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]ethyl ethaneperoxoate
CID 175698572
methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-4-methoxybutanoate
CID 122587701
methyl (3R)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4-propan-2-yloxybutanoate
CID 140744545
methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate
CID 135172196

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate?
The IUPAC name of methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate (CID 122586806) is methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate?
The canonical SMILES for methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate is CCC(CC(=O)OC)c1ccc(N(CC(C)C)CC(C)(O)CC)c(N)c1.
What is the InChIKey of methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate?
The InChIKey is HTGNIACDUVRSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O3/c1-7-16(12-20(24)26-6)17-9-10-19(18(22)11-17)23(13-15(3)4)14-21(5,25)8-2/h9-11,15-16,25H,7-8,12-14,22H2,1-6H3.
What are the key properties of methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate?
methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate has a molecular weight of 364.53 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[(2-hydroxy-2-methylbutyl)-(2-methylpropyl)amino]phenyl]pentanoate is sourced from PubChem (CID 122586806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).