N'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide

C34H52FN3O3 — CID 142195316

IUPACN'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide
SMILESCCCC(CCN(CCC)C(=O)CCCC(N)=O)COc1cc(F)cc(CCCCNCc2cccc(CC)c2)c1
InChIInChI=1S/C34H52FN3O3/c1-4-11-28(17-20-38(19-5-2)34(40)16-10-15-33(36)39)26-41-32-23-29(22-31(35)24-32)12-7-8-18-37-25-30-14-9-13-27(6-3)21-30/h9,13-14,21-24,28,37H,4-8,10-12,15-20,25-26H2,1-3H3,(H2,36,39)
InChIKeyPXWFXMKKSKBIFZ-UHFFFAOYSA-N
MW569.81 g/mol
LogP6.58
Rot. Bonds22

About N'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide

N'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide (PubChem CID 142195316) has the molecular formula C34H52FN3O3 and a molecular weight of 569.81 g/mol. Its IUPAC name is N'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide.

Molecular Properties

Compound NameN'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide
PubChem CID142195316
Molecular FormulaC34H52FN3O3
Molecular Weight569.81 g/mol
Exact Mass569.40
IUPAC NameN'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide
SMILESCCCC(CCN(CCC)C(=O)CCCC(N)=O)COc1cc(F)cc(CCCCNCc2cccc(CC)c2)c1
InChIInChI=1S/C34H52FN3O3/c1-4-11-28(17-20-38(19-5-2)34(40)16-10-15-33(36)39)26-41-32-23-29(22-31(35)24-32)12-7-8-18-37-25-30-14-9-13-27(6-3)21-30/h9,13-14,21-24,28,37H,4-8,10-12,15-20,25-26H2,1-3H3,(H2,36,39)
InChIKeyPXWFXMKKSKBIFZ-UHFFFAOYSA-N
XLogP6.58
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.81
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide
CID 142195234
4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide
CID 142242139
N'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide
CID 142195277
3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide
CID 142195250
[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate
CID 58998745
N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide
CID 142242572
3-[(3-methylphenyl)methylamino]-N,N-dipropylpropanamide
CID 109019631
3-[3-(2-propylpentoxy)phenyl]propylhydrazine
CID 170000414
(3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine
CID 69324163
ethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane
CID 142195482
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide
CID 58802782
5-amino-5-oxopentanoic acid;N-[4-(3,5-difluorophenyl)butyl]-1-(3-ethylphenyl)cyclopropan-1-amine
CID 142242094

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide?
The IUPAC name of N'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide (CID 142195316) is N'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide.
What is the SMILES notation for N'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide?
The canonical SMILES for N'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide is CCCC(CCN(CCC)C(=O)CCCC(N)=O)COc1cc(F)cc(CCCCNCc2cccc(CC)c2)c1.
What is the InChIKey of N'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide?
The InChIKey is PXWFXMKKSKBIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52FN3O3/c1-4-11-28(17-20-38(19-5-2)34(40)16-10-15-33(36)39)26-41-32-23-29(22-31(35)24-32)12-7-8-18-37-25-30-14-9-13-27(6-3)21-30/h9,13-14,21-24,28,37H,4-8,10-12,15-20,25-26H2,1-3H3,(H2,36,39).
What are the key properties of N'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide?
N'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide has a molecular weight of 569.81 g/mol, XLogP of 6.58, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide is sourced from PubChem (CID 142195316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).