4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide

C30H45F2N3O3 — CID 142242139

IUPAC4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCCC(N)=O.CCc1cccc(CNCC(O)CCc2cc(F)cc(F)c2)c1
InChIInChI=1S/C19H23F2NO.C11H22N2O2/c1-2-14-4-3-5-16(8-14)12-22-13-19(23)7-6-15-9-17(20)11-18(21)10-15;1-3-8-13(9-4-2)11(15)7-5-6-10(12)14/h3-5,8-11,19,22-23H,2,6-7,12-13H2,1H3;3-9H2,1-2H3,(H2,12,14)
InChIKeyKZLWIDZAJZSQHQ-UHFFFAOYSA-N
MW533.70 g/mol
LogP4.90
Rot. Bonds16

About 4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide

4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide (PubChem CID 142242139) has the molecular formula C30H45F2N3O3 and a molecular weight of 533.70 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide
PubChem CID142242139
Molecular FormulaC30H45F2N3O3
Molecular Weight533.70 g/mol
Exact Mass533.34
IUPAC Name4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCCC(N)=O.CCc1cccc(CNCC(O)CCc2cc(F)cc(F)c2)c1
InChIInChI=1S/C19H23F2NO.C11H22N2O2/c1-2-14-4-3-5-16(8-14)12-22-13-19(23)7-6-15-9-17(20)11-18(21)10-15;1-3-8-13(9-4-2)11(15)7-5-6-10(12)14/h3-5,8-11,19,22-23H,2,6-7,12-13H2,1H3;3-9H2,1-2H3,(H2,12,14)
InChIKeyKZLWIDZAJZSQHQ-UHFFFAOYSA-N
XLogP4.90
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[4-[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]butyl]-N'-propylpentanediamide
CID 142195234
N'-[3-[[3-[4-[(3-ethylphenyl)methylamino]butyl]-5-fluorophenoxy]methyl]hexyl]-N'-propylpentanediamide
CID 142195316
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[2-(dipropylamino)-2-oxoethoxy]acetamide
CID 58802782
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[4-(dimethylamino)butyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802670
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-[3-(methylamino)propyl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68611736
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
1-[(3-ethylphenyl)methylamino]butan-2-ol
CID 142241799
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxyoctanamide;methanamine;N-methylformamide
CID 142191660
[(2R,3S)-3-amino-4-(3-chloro-5-fluorophenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate
CID 58998745
4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide
CID 21085290
1,3-difluoro-5-methylbenzene;1-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245381

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide?
The IUPAC name of 4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide (CID 142242139) is 4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide.
What is the SMILES notation for 4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide?
The canonical SMILES for 4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide is CCCN(CCC)C(=O)CCCC(N)=O.CCc1cccc(CNCC(O)CCc2cc(F)cc(F)c2)c1.
What is the InChIKey of 4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide?
The InChIKey is KZLWIDZAJZSQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO.C11H22N2O2/c1-2-14-4-3-5-16(8-14)12-22-13-19(23)7-6-15-9-17(20)11-18(21)10-15;1-3-8-13(9-4-2)11(15)7-5-6-10(12)14/h3-5,8-11,19,22-23H,2,6-7,12-13H2,1H3;3-9H2,1-2H3,(H2,12,14).
What are the key properties of 4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide?
4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide has a molecular weight of 533.70 g/mol, XLogP of 4.90, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide is sourced from PubChem (CID 142242139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).