2-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]propan-1-one;2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-1-one;3-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]butan-2-one

C41H68N4O4 — CID 159856047

IUPAC2-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]propan-1-one;2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-1-one;3-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]butan-2-one
SMILESCC(C)NC1CCN(CC(=O)C(C)C)CC1.CC(C)NCCOc1ccc(C(=O)C(C)C)cc1.CC(C)Nc1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C15H23NO2.C13H26N2O.C13H19NO/c1-11(2)15(17)13-5-7-14(8-6-13)18-10-9-16-12(3)4;1-10(2)13(16)9-15-7-5-12(6-8-15)14-11(3)4;1-9(2)13(15)11-5-7-12(8-6-11)14-10(3)4/h5-8,11-12,16H,9-10H2,1-4H3;10-12,14H,5-9H2,1-4H3;5-10,14H,1-4H3
InChIKeyNQNSTKYYGRZRKB-UHFFFAOYSA-N
MW681.02 g/mol
LogP7.92
Rot. Bonds16

About 2-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]propan-1-one;2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-1-one;3-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]butan-2-one

2-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]propan-1-one;2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-1-one;3-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]butan-2-one (PubChem CID 159856047) has the molecular formula C41H68N4O4 and a molecular weight of 681.02 g/mol. Its IUPAC name is 2-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]propan-1-one;2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-1-one;3-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name2-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]propan-1-one;2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-1-one;3-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]butan-2-one
PubChem CID159856047
Molecular FormulaC41H68N4O4
Molecular Weight681.02 g/mol
Exact Mass680.52
IUPAC Name2-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]propan-1-one;2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-1-one;3-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]butan-2-one
SMILESCC(C)NC1CCN(CC(=O)C(C)C)CC1.CC(C)NCCOc1ccc(C(=O)C(C)C)cc1.CC(C)Nc1ccc(C(=O)C(C)C)cc1
InChIInChI=1S/C15H23NO2.C13H26N2O.C13H19NO/c1-11(2)15(17)13-5-7-14(8-6-13)18-10-9-16-12(3)4;1-10(2)13(16)9-15-7-5-12(6-8-15)14-11(3)4;1-9(2)13(15)11-5-7-12(8-6-11)14-10(3)4/h5-8,11-12,16H,9-10H2,1-4H3;10-12,14H,5-9H2,1-4H3;5-10,14H,1-4H3
InChIKeyNQNSTKYYGRZRKB-UHFFFAOYSA-N
XLogP7.92
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.02
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]propan-1-one;2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-1-one;3-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]butan-2-one with MolForge

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Related Compounds

N-propan-2-yl-4-[2-(propan-2-ylamino)ethoxy]aniline
CID 176845634
1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one
CID 19772098
1-[3-(4-tert-butylphenoxy)propyl]-N-propan-2-ylpiperidin-4-amine
CID 56542513
2-(cyclopropylamino)-1-(4-ethoxyphenyl)propan-1-one
CID 82100823
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135273167
1-[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119908123
N-[2-(4-methylphenoxy)ethyl]propan-2-amine
CID 17178065
N-propan-2-yl-4-propoxyaniline
CID 21311809
1-[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8557450
1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one
CID 134581931
N-cyclopentyl-4-(3-methylbutoxy)benzamide
CID 4948351

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]propan-1-one;2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-1-one;3-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]butan-2-one?
The IUPAC name of 2-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]propan-1-one;2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-1-one;3-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]butan-2-one (CID 159856047) is 2-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]propan-1-one;2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-1-one;3-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]butan-2-one.
What is the SMILES notation for 2-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]propan-1-one;2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-1-one;3-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]butan-2-one?
The canonical SMILES for 2-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]propan-1-one;2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-1-one;3-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]butan-2-one is CC(C)NC1CCN(CC(=O)C(C)C)CC1.CC(C)NCCOc1ccc(C(=O)C(C)C)cc1.CC(C)Nc1ccc(C(=O)C(C)C)cc1.
What is the InChIKey of 2-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]propan-1-one;2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-1-one;3-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]butan-2-one?
The InChIKey is NQNSTKYYGRZRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2.C13H26N2O.C13H19NO/c1-11(2)15(17)13-5-7-14(8-6-13)18-10-9-16-12(3)4;1-10(2)13(16)9-15-7-5-12(6-8-15)14-11(3)4;1-9(2)13(15)11-5-7-12(8-6-11)14-10(3)4/h5-8,11-12,16H,9-10H2,1-4H3;10-12,14H,5-9H2,1-4H3;5-10,14H,1-4H3.
What are the key properties of 2-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]propan-1-one;2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-1-one;3-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]butan-2-one?
2-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]propan-1-one;2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-1-one;3-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]butan-2-one has a molecular weight of 681.02 g/mol, XLogP of 7.92, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]propan-1-one;2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-1-one;3-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]butan-2-one is sourced from PubChem (CID 159856047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).