4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine

C28H29F2N3 — CID 141091432

IUPAC4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine
SMILESCCc1cccc(CNCC(c2ccc3ccccc3n2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C28H29F2N3/c1-2-19-6-5-7-20(12-19)17-32-18-25(26(31)15-21-13-23(29)16-24(30)14-21)28-11-10-22-8-3-4-9-27(22)33-28/h3-14,16,25-26,32H,2,15,17-18,31H2,1H3
InChIKeySREDVRHOLYMJDA-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.52
Rot. Bonds9

About 4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine

4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine (PubChem CID 141091432) has the molecular formula C28H29F2N3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine
PubChem CID141091432
Molecular FormulaC28H29F2N3
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine
SMILESCCc1cccc(CNCC(c2ccc3ccccc3n2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C28H29F2N3/c1-2-19-6-5-7-20(12-19)17-32-18-25(26(31)15-21-13-23(29)16-24(30)14-21)28-11-10-22-8-3-4-9-27(22)33-28/h3-14,16,25-26,32H,2,15,17-18,31H2,1H3
InChIKeySREDVRHOLYMJDA-UHFFFAOYSA-N
XLogP5.52
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine
CID 69324163
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thieno[2,3-b]quinoline-2-carboxamide
CID 21086972
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 1H-indole-7-carboxylate
CID 69323634
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-(benzotriazol-1-yl)hexanoate
CID 69324159
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322961
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322963
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-phenoxybenzoate
CID 69321151
(3R,4S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]pentanoic acid
CID 69495735
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(3-hydroxyphenyl)-4-oxobutanoate
CID 69320622
(2S)-4-amino-5-(3,5-difluorophenyl)-3-[[(3-ethylphenyl)methylamino]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpentanoic acid
CID 69495660

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine?
The IUPAC name of 4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine (CID 141091432) is 4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine.
What is the SMILES notation for 4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine?
The canonical SMILES for 4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine is CCc1cccc(CNCC(c2ccc3ccccc3n2)C(N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of 4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine?
The InChIKey is SREDVRHOLYMJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3/c1-2-19-6-5-7-20(12-19)17-32-18-25(26(31)15-21-13-23(29)16-24(30)14-21)28-11-10-22-8-3-4-9-27(22)33-28/h3-14,16,25-26,32H,2,15,17-18,31H2,1H3.
What are the key properties of 4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine?
4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine has a molecular weight of 445.56 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]-2-quinolin-2-ylbutane-1,3-diamine is sourced from PubChem (CID 141091432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).