ethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane

C32H52FN3O3 — CID 142195482

IUPACethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane
SMILESCC.CCC.CCc1cccc(CNCC[C@H](Cc2cc(F)cc(OCCCCC(=O)NCC=O)c2)NC)c1
InChIInChI=1S/C27H38FN3O3.C3H8.C2H6/c1-3-21-7-6-8-22(15-21)20-30-11-10-25(29-2)17-23-16-24(28)19-26(18-23)34-14-5-4-9-27(33)31-12-13-32;1-3-2;1-2/h6-8,13,15-16,18-19,25,29-30H,3-5,9-12,14,17,20H2,1-2H3,(H,31,33);3H2,1-2H3;1-2H3/t25-;;/m1../s1
InChIKeyDQGBPDILKCZPGZ-KHZPMNTOSA-N
MW545.78 g/mol
LogP6.01
Rot. Bonds17

About ethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane

ethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane (PubChem CID 142195482) has the molecular formula C32H52FN3O3 and a molecular weight of 545.78 g/mol. Its IUPAC name is ethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane.

Molecular Properties

Compound Nameethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane
PubChem CID142195482
Molecular FormulaC32H52FN3O3
Molecular Weight545.78 g/mol
Exact Mass545.40
IUPAC Nameethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane
SMILESCC.CCC.CCc1cccc(CNCC[C@H](Cc2cc(F)cc(OCCCCC(=O)NCC=O)c2)NC)c1
InChIInChI=1S/C27H38FN3O3.C3H8.C2H6/c1-3-21-7-6-8-22(15-21)20-30-11-10-25(29-2)17-23-16-24(28)19-26(18-23)34-14-5-4-9-27(33)31-12-13-32;1-3-2;1-2/h6-8,13,15-16,18-19,25,29-30H,3-5,9-12,14,17,20H2,1-2H3,(H,31,33);3H2,1-2H3;1-2H3/t25-;;/m1../s1
InChIKeyDQGBPDILKCZPGZ-KHZPMNTOSA-N
XLogP6.01
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.78
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 142242320
N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide
CID 142242572
5-(3-fluoro-5-methylphenoxy)-N-[2-oxo-3-[3-[[3-(trifluoromethyl)phenyl]methylamino]propylamino]propyl]pentanamide
CID 142195606
N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide
CID 142241831
N'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide
CID 142195234
(3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine
CID 69324163
N'-[(E)-4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]-3-(methoxymethyl)but-3-enyl]butanediamide
CID 142195277
2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide
CID 142241804
7-(3-ethylphenoxy)-N-hydroxyheptanamide
CID 39364757
N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide
CID 142242501
1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide
CID 142242820
N'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide
CID 142195316

Frequently Asked Questions

What is the IUPAC name of ethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane?
The IUPAC name of ethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane (CID 142195482) is ethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane.
What is the SMILES notation for ethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane?
The canonical SMILES for ethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane is CC.CCC.CCc1cccc(CNCC[C@H](Cc2cc(F)cc(OCCCCC(=O)NCC=O)c2)NC)c1.
What is the InChIKey of ethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane?
The InChIKey is DQGBPDILKCZPGZ-KHZPMNTOSA-N. The full InChI is InChI=1S/C27H38FN3O3.C3H8.C2H6/c1-3-21-7-6-8-22(15-21)20-30-11-10-25(29-2)17-23-16-24(28)19-26(18-23)34-14-5-4-9-27(33)31-12-13-32;1-3-2;1-2/h6-8,13,15-16,18-19,25,29-30H,3-5,9-12,14,17,20H2,1-2H3,(H,31,33);3H2,1-2H3;1-2H3/t25-;;/m1../s1.
What are the key properties of ethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane?
ethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane has a molecular weight of 545.78 g/mol, XLogP of 6.01, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[3-[(2S)-4-[(3-ethylphenyl)methylamino]-2-(methylamino)butyl]-5-fluorophenoxy]-N-(2-oxoethyl)pentanamide;propane is sourced from PubChem (CID 142195482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).