methyl 2-[[4-benzyl-2-[1-[benzyl(5-hydroxypentyl)amino]heptyl]-1,3-oxazol-5-yl]-methylamino]acetate

C33H47N3O4 — CID 101121104

IUPACmethyl 2-[[4-benzyl-2-[1-[benzyl(5-hydroxypentyl)amino]heptyl]-1,3-oxazol-5-yl]-methylamino]acetate
SMILESCCCCCCC(c1nc(Cc2ccccc2)c(N(C)CC(=O)OC)o1)N(CCCCCO)Cc1ccccc1
InChIInChI=1S/C33H47N3O4/c1-4-5-6-14-21-30(36(22-15-9-16-23-37)25-28-19-12-8-13-20-28)32-34-29(24-27-17-10-7-11-18-27)33(40-32)35(2)26-31(38)39-3/h7-8,10-13,17-20,30,37H,4-6,9,14-16,21-26H2,1-3H3
InChIKeyJWXVUOZODURCQA-UHFFFAOYSA-N
MW549.76 g/mol
LogP6.55
Rot. Bonds19

About methyl 2-[[4-benzyl-2-[1-[benzyl(5-hydroxypentyl)amino]heptyl]-1,3-oxazol-5-yl]-methylamino]acetate

methyl 2-[[4-benzyl-2-[1-[benzyl(5-hydroxypentyl)amino]heptyl]-1,3-oxazol-5-yl]-methylamino]acetate (PubChem CID 101121104) has the molecular formula C33H47N3O4 and a molecular weight of 549.76 g/mol. Its IUPAC name is methyl 2-[[4-benzyl-2-[1-[benzyl(5-hydroxypentyl)amino]heptyl]-1,3-oxazol-5-yl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-benzyl-2-[1-[benzyl(5-hydroxypentyl)amino]heptyl]-1,3-oxazol-5-yl]-methylamino]acetate
PubChem CID101121104
Molecular FormulaC33H47N3O4
Molecular Weight549.76 g/mol
Exact Mass549.36
IUPAC Namemethyl 2-[[4-benzyl-2-[1-[benzyl(5-hydroxypentyl)amino]heptyl]-1,3-oxazol-5-yl]-methylamino]acetate
SMILESCCCCCCC(c1nc(Cc2ccccc2)c(N(C)CC(=O)OC)o1)N(CCCCCO)Cc1ccccc1
InChIInChI=1S/C33H47N3O4/c1-4-5-6-14-21-30(36(22-15-9-16-23-37)25-28-19-12-8-13-20-28)32-34-29(24-27-17-10-7-11-18-27)33(40-32)35(2)26-31(38)39-3/h7-8,10-13,17-20,30,37H,4-6,9,14-16,21-26H2,1-3H3
InChIKeyJWXVUOZODURCQA-UHFFFAOYSA-N
XLogP6.55
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.76
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-benzyl-2-[1-[benzyl(5-hydroxypentyl)amino]heptyl]-1,3-oxazol-5-yl]-methylamino]acetate with MolForge

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Related Compounds

1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-N,N-bis(prop-2-enyl)heptan-1-amine
CID 102270460
methyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate
CID 101133614
3-[benzyl(octyl)amino]-4-methylpentanoic acid
CID 23067239
N-benzyl-2-[5-hydroxypentyl(methyl)amino]-N-methylacetamide
CID 107204340
N-benzyl-2-(dimethylamino)-N-dodecylacetamide
CID 172759301
ethyl 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoate
CID 18379207
methyl 6-(dibenzylamino)-6-triethylsilylhexanoate
CID 164684180
N-[1-[benzyl(2-hydroxyethyl)amino]propyl]dodecanamide
CID 88814183
ethyl 2-[benzyl(2-hydroxyethyl)amino]propanoate
CID 62116345
3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoic acid
CID 70081456
methyl 2-[methyl(nonyl)amino]acetate
CID 61238688
methyl 2-[methyl(octyl)amino]acetate
CID 62028594

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-benzyl-2-[1-[benzyl(5-hydroxypentyl)amino]heptyl]-1,3-oxazol-5-yl]-methylamino]acetate?
The IUPAC name of methyl 2-[[4-benzyl-2-[1-[benzyl(5-hydroxypentyl)amino]heptyl]-1,3-oxazol-5-yl]-methylamino]acetate (CID 101121104) is methyl 2-[[4-benzyl-2-[1-[benzyl(5-hydroxypentyl)amino]heptyl]-1,3-oxazol-5-yl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[4-benzyl-2-[1-[benzyl(5-hydroxypentyl)amino]heptyl]-1,3-oxazol-5-yl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[4-benzyl-2-[1-[benzyl(5-hydroxypentyl)amino]heptyl]-1,3-oxazol-5-yl]-methylamino]acetate is CCCCCCC(c1nc(Cc2ccccc2)c(N(C)CC(=O)OC)o1)N(CCCCCO)Cc1ccccc1.
What is the InChIKey of methyl 2-[[4-benzyl-2-[1-[benzyl(5-hydroxypentyl)amino]heptyl]-1,3-oxazol-5-yl]-methylamino]acetate?
The InChIKey is JWXVUOZODURCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O4/c1-4-5-6-14-21-30(36(22-15-9-16-23-37)25-28-19-12-8-13-20-28)32-34-29(24-27-17-10-7-11-18-27)33(40-32)35(2)26-31(38)39-3/h7-8,10-13,17-20,30,37H,4-6,9,14-16,21-26H2,1-3H3.
What are the key properties of methyl 2-[[4-benzyl-2-[1-[benzyl(5-hydroxypentyl)amino]heptyl]-1,3-oxazol-5-yl]-methylamino]acetate?
methyl 2-[[4-benzyl-2-[1-[benzyl(5-hydroxypentyl)amino]heptyl]-1,3-oxazol-5-yl]-methylamino]acetate has a molecular weight of 549.76 g/mol, XLogP of 6.55, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-benzyl-2-[1-[benzyl(5-hydroxypentyl)amino]heptyl]-1,3-oxazol-5-yl]-methylamino]acetate is sourced from PubChem (CID 101121104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).