3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide

C37H47FN4O3 — CID 142195250

IUPAC3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide
SMILESCCCN(CCCCOc1cc(F)cc(CCCCNCc2cccc(CC)c2)c1)Cc1cc(C(N)=O)cc(-c2ncco2)c1
InChIInChI=1S/C37H47FN4O3/c1-3-15-42(27-31-20-32(36(39)43)24-33(21-31)37-41-14-18-45-37)16-7-8-17-44-35-23-29(22-34(38)25-35)10-5-6-13-40-26-30-12-9-11-28(4-2)19-30/h9,11-12,14,18-25,40H,3-8,10,13,15-17,26-27H2,1-2H3,(H2,39,43)
InChIKeyCOHIQKKHMHIMFJ-UHFFFAOYSA-N
MW614.81 g/mol
LogP7.33
Rot. Bonds20

About 3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide

3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide (PubChem CID 142195250) has the molecular formula C37H47FN4O3 and a molecular weight of 614.81 g/mol. Its IUPAC name is 3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide
PubChem CID142195250
Molecular FormulaC37H47FN4O3
Molecular Weight614.81 g/mol
Exact Mass614.36
IUPAC Name3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide
SMILESCCCN(CCCCOc1cc(F)cc(CCCCNCc2cccc(CC)c2)c1)Cc1cc(C(N)=O)cc(-c2ncco2)c1
InChIInChI=1S/C37H47FN4O3/c1-3-15-42(27-31-20-32(36(39)43)24-33(21-31)37-41-14-18-45-37)16-7-8-17-44-35-23-29(22-34(38)25-35)10-5-6-13-40-26-30-12-9-11-28(4-2)19-30/h9,11-12,14,18-25,40H,3-8,10,13,15-17,26-27H2,1-2H3,(H2,39,43)
InChIKeyCOHIQKKHMHIMFJ-UHFFFAOYSA-N
XLogP7.33
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.81
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[3-fluoro-5-[(3S)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butyl]phenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide
CID 142195215
N'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide
CID 142195234
3-N-[4-[3-[(3S)-4-[(5-ethyl-3-pyridinyl)methylamino]-3-hydroxybutyl]-5-fluorophenoxy]butyl]-5-(1,3-oxazol-2-yl)-3-N-propylbenzene-1,3-dicarboxamide
CID 142195217
N'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide
CID 142195316
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethynylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-(1,3-oxazol-2-yl)benzoate
CID 10326641
[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-butyl-[3-carbamoyl-5-(1,3-oxazol-2-yl)benzoyl]-methylazanium
CID 87579702
1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-1-N-methyl-5-(1,3-oxazol-2-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142241815
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-oxazol-2-yl)benzamide
CID 68610386
N'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide
CID 142195277
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(1,3-oxazol-2-yl)benzamide
CID 21086796
4-[4-[5-(3-fluorophenyl)pentoxy]phenyl]benzamide
CID 58276440
3-[(dipropylamino)methyl]benzamide
CID 82041313

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide?
The IUPAC name of 3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide (CID 142195250) is 3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide.
What is the SMILES notation for 3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide?
The canonical SMILES for 3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide is CCCN(CCCCOc1cc(F)cc(CCCCNCc2cccc(CC)c2)c1)Cc1cc(C(N)=O)cc(-c2ncco2)c1.
What is the InChIKey of 3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide?
The InChIKey is COHIQKKHMHIMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FN4O3/c1-3-15-42(27-31-20-32(36(39)43)24-33(21-31)37-41-14-18-45-37)16-7-8-17-44-35-23-29(22-34(38)25-35)10-5-6-13-40-26-30-12-9-11-28(4-2)19-30/h9,11-12,14,18-25,40H,3-8,10,13,15-17,26-27H2,1-2H3,(H2,39,43).
What are the key properties of 3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide?
3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide has a molecular weight of 614.81 g/mol, XLogP of 7.33, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide is sourced from PubChem (CID 142195250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).