3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one

C33H50N2O5 — CID 146607013

IUPAC3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one
SMILESCC(C)Nc1cccc(OCCOCC(=O)C(C)(C)CC(C)NCCOc2cccc(CCC(=O)C(C)C)c2)c1
InChIInChI=1S/C33H50N2O5/c1-24(2)31(36)15-14-27-10-8-12-29(20-27)39-17-16-34-26(5)22-33(6,7)32(37)23-38-18-19-40-30-13-9-11-28(21-30)35-25(3)4/h8-13,20-21,24-26,34-35H,14-19,22-23H2,1-7H3
InChIKeyUETCRYXADZNPRI-UHFFFAOYSA-N
MW554.77 g/mol
LogP6.10
Rot. Bonds20

About 3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one

3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one (PubChem CID 146607013) has the molecular formula C33H50N2O5 and a molecular weight of 554.77 g/mol. Its IUPAC name is 3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one
PubChem CID146607013
Molecular FormulaC33H50N2O5
Molecular Weight554.77 g/mol
Exact Mass554.37
IUPAC Name3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one
SMILESCC(C)Nc1cccc(OCCOCC(=O)C(C)(C)CC(C)NCCOc2cccc(CCC(=O)C(C)C)c2)c1
InChIInChI=1S/C33H50N2O5/c1-24(2)31(36)15-14-27-10-8-12-29(20-27)39-17-16-34-26(5)22-33(6,7)32(37)23-38-18-19-40-30-13-9-11-28(21-30)35-25(3)4/h8-13,20-21,24-26,34-35H,14-19,22-23H2,1-7H3
InChIKeyUETCRYXADZNPRI-UHFFFAOYSA-N
XLogP6.10
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one
CID 126654778
3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one
CID 126654789
4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one
CID 167181303
1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one
CID 135217078
1-[5-[3-(propan-2-ylamino)phenoxy]pentoxy]propan-2-one
CID 134582226
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057
3-(2-methoxyethoxy)-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 60935267
1-(3-tert-butylphenoxy)-4-methylpentan-3-one
CID 39351110
3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802131
2-[3-[(4-methoxy-4-methylpentan-2-yl)amino]phenoxy]-N-methylacetamide
CID 43693342
3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044223
3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one
CID 126654781

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one?
The IUPAC name of 3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one (CID 146607013) is 3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one.
What is the SMILES notation for 3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one?
The canonical SMILES for 3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one is CC(C)Nc1cccc(OCCOCC(=O)C(C)(C)CC(C)NCCOc2cccc(CCC(=O)C(C)C)c2)c1.
What is the InChIKey of 3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one?
The InChIKey is UETCRYXADZNPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O5/c1-24(2)31(36)15-14-27-10-8-12-29(20-27)39-17-16-34-26(5)22-33(6,7)32(37)23-38-18-19-40-30-13-9-11-28(21-30)35-25(3)4/h8-13,20-21,24-26,34-35H,14-19,22-23H2,1-7H3.
What are the key properties of 3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one?
3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one has a molecular weight of 554.77 g/mol, XLogP of 6.10, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one is sourced from PubChem (CID 146607013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).