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

C31H46FN3O3 — CID 142195234

IUPACN'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide
SMILESCCCN(CCCCOc1cc(F)cc(CCCCNCc2cccc(CC)c2)c1)C(=O)CCCC(N)=O
InChIInChI=1S/C31H46FN3O3/c1-3-17-35(31(37)15-10-14-30(33)36)18-7-8-19-38-29-22-26(21-28(32)23-29)11-5-6-16-34-24-27-13-9-12-25(4-2)20-27/h9,12-13,20-23,34H,3-8,10-11,14-19,24H2,1-2H3,(H2,33,36)
InChIKeyOBQLMJQPOQEUCZ-UHFFFAOYSA-N
MW527.73 g/mol
LogP5.55
Rot. Bonds20

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

N'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide (PubChem CID 142195234) has the molecular formula C31H46FN3O3 and a molecular weight of 527.73 g/mol. Its IUPAC name is N'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide.

Molecular Properties

Compound NameN'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide
PubChem CID142195234
Molecular FormulaC31H46FN3O3
Molecular Weight527.73 g/mol
Exact Mass527.35
IUPAC NameN'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide
SMILESCCCN(CCCCOc1cc(F)cc(CCCCNCc2cccc(CC)c2)c1)C(=O)CCCC(N)=O
InChIInChI=1S/C31H46FN3O3/c1-3-17-35(31(37)15-10-14-30(33)36)18-7-8-19-38-29-22-26(21-28(32)23-29)11-5-6-16-34-24-27-13-9-12-25(4-2)20-27/h9,12-13,20-23,34H,3-8,10-11,14-19,24H2,1-2H3,(H2,33,36)
InChIKeyOBQLMJQPOQEUCZ-UHFFFAOYSA-N
XLogP5.55
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 55.55
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'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide
CID 142195316
4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide
CID 142242139
3-[[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl-propylamino]methyl]-5-(1,3-oxazol-2-yl)benzamide
CID 142195250
N'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide
CID 142195277
4-(3-ethylphenoxy)butanamide
CID 82040637
ethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane
CID 142195482
[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate
CID 58998745
3-[(3-methylphenyl)methylamino]-N,N-dipropylpropanamide
CID 109019631
5-[(4-butoxyphenyl)methylamino]pentanamide
CID 106233532
N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
4-(3-pentadecylphenoxy)butanamide
CID 22354511
N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide
CID 142242572

Frequently Asked Questions

What is the IUPAC name of N'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide?
The IUPAC name of N'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide (CID 142195234) is N'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide.
What is the SMILES notation for N'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide?
The canonical SMILES for N'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide is CCCN(CCCCOc1cc(F)cc(CCCCNCc2cccc(CC)c2)c1)C(=O)CCCC(N)=O.
What is the InChIKey of N'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide?
The InChIKey is OBQLMJQPOQEUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46FN3O3/c1-3-17-35(31(37)15-10-14-30(33)36)18-7-8-19-38-29-22-26(21-28(32)23-29)11-5-6-16-34-24-27-13-9-12-25(4-2)20-27/h9,12-13,20-23,34H,3-8,10-11,14-19,24H2,1-2H3,(H2,33,36).
What are the key properties of N'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide?
N'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide has a molecular weight of 527.73 g/mol, XLogP of 5.55, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide is sourced from PubChem (CID 142195234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).