ethyl 2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]hexanoate

C27H39N3O4 — CID 69400815

IUPACethyl 2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]hexanoate
SMILESCCCCC(C(=O)OCC)N(C)CCCN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H39N3O4/c1-5-7-14-25(27(32)33-6-2)30(4)20-11-19-29(3)21-26(31)28-22-15-17-24(18-16-22)34-23-12-9-8-10-13-23/h8-10,12-13,15-18,25H,5-7,11,14,19-21H2,1-4H3,(H,28,31)
InChIKeyYBQDPJJURHTDGP-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.79
Rot. Bonds15

About ethyl 2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]hexanoate

ethyl 2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]hexanoate (PubChem CID 69400815) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is ethyl 2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]hexanoate
PubChem CID69400815
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Nameethyl 2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]hexanoate
SMILESCCCCC(C(=O)OCC)N(C)CCCN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H39N3O4/c1-5-7-14-25(27(32)33-6-2)30(4)20-11-19-29(3)21-26(31)28-22-15-17-24(18-16-22)34-23-12-9-8-10-13-23/h8-10,12-13,15-18,25H,5-7,11,14,19-21H2,1-4H3,(H,28,31)
InChIKeyYBQDPJJURHTDGP-UHFFFAOYSA-N
XLogP4.79
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]benzoic acid
CID 69418921
2-[methyl(3,3,3-trifluoropropyl)amino]-N-(4-phenoxyphenyl)acetamide
CID 166194514
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(4-phenoxyphenyl)acetamide
CID 9049215
N-(4-chlorophenyl)-2-[methyl(3-phenoxypropyl)amino]acetamide
CID 9040068
2-[butyl(methyl)amino]-N-(4-propan-2-ylphenyl)acetamide
CID 55353682
2-[butyl(thiophen-2-ylsulfonyl)amino]-N-(4-phenoxyphenyl)acetamide
CID 2107882
2-[benzhydryl(methyl)amino]-N-(4-ethoxyphenyl)acetamide
CID 8730307
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 8692739
N-(4-methoxyphenyl)-2-[methyl(propyl)amino]acetamide;propane
CID 145342078
2-[5-aminopentyl(methyl)amino]-N-phenylacetamide
CID 107207153
N-(4-phenoxyphenyl)-2-(propylamino)acetamide
CID 54818609
2-[2-(dimethylamino)ethylamino]-N-(4-phenoxyphenyl)acetamide
CID 23653294

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]hexanoate?
The IUPAC name of ethyl 2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]hexanoate (CID 69400815) is ethyl 2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]hexanoate.
What is the SMILES notation for ethyl 2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]hexanoate?
The canonical SMILES for ethyl 2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]hexanoate is CCCCC(C(=O)OCC)N(C)CCCN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]hexanoate?
The InChIKey is YBQDPJJURHTDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-5-7-14-25(27(32)33-6-2)30(4)20-11-19-29(3)21-26(31)28-22-15-17-24(18-16-22)34-23-12-9-8-10-13-23/h8-10,12-13,15-18,25H,5-7,11,14,19-21H2,1-4H3,(H,28,31).
What are the key properties of ethyl 2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]hexanoate?
ethyl 2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]hexanoate has a molecular weight of 469.63 g/mol, XLogP of 4.79, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[3-[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]propyl]amino]hexanoate is sourced from PubChem (CID 69400815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).