N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine

C28H30FN3O — CID 56593809

IUPACN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(CCc3ccccc3)ccc12
InChIInChI=1S/C28H30FN3O/c1-33-28-13-11-24(29)19-23(28)20-30-15-5-16-31-26-14-17-32-27-18-22(10-12-25(26)27)9-8-21-6-3-2-4-7-21/h2-4,6-7,10-14,17-19,30H,5,8-9,15-16,20H2,1H3,(H,31,32)
InChIKeyOCIPPFPAZWRRQL-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.76
Rot. Bonds11

About N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine

N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine (PubChem CID 56593809) has the molecular formula C28H30FN3O and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine
PubChem CID56593809
Molecular FormulaC28H30FN3O
Molecular Weight443.57 g/mol
Exact Mass443.24
IUPAC NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(CCc3ccccc3)ccc12
InChIInChI=1S/C28H30FN3O/c1-33-28-13-11-24(29)19-23(28)20-30-15-5-16-31-26-14-17-32-27-18-22(10-12-25(26)27)9-8-21-6-3-2-4-7-21/h2-4,6-7,10-14,17-19,30H,5,8-9,15-16,20H2,1H3,(H,31,32)
InChIKeyOCIPPFPAZWRRQL-UHFFFAOYSA-N
XLogP5.76
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine with MolForge

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Related Compounds

1-[(4R)-2,2-diethyl-8-fluoro-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 25265637
9-Acridinamine, 1,2,3,4-tetrahydro-N-heptyl-6-methoxy-
CID 3075611
1-Acridinol, 1,2,3,4-tetrahydro-9-(((2-methoxyphenyl)methyl)amino)-
CID 3025616
Acridine, 9-(p-anisidino)-
CID 43640
4-Methoxyquinoline
CID 521938
8-Methoxy-N-(2-methylphenyl)-4-quinolinamine
CID 125497
2-(4-methoxyphenyl)-N-(3-(piperidin-1-yl)propyl)quinolin-4-amine
CID 73050850
N-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroacridin-9-amine
CID 16077296
1,2-Ethanediamine, N'-(2-(4-methoxyphenyl)-4-quinolinyl)-N,N-dimethyl-
CID 453054
4-Amino-6-methoxyquinoline
CID 223614
Ethenyl-4-phenylamino-3-quinolinecarbonitrile 6b
CID 5330486
N-n-heptyl-7-methoxytacrine hydrochloride
CID 10496398

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine (CID 56593809) is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine is COc1ccc(F)cc1CNCCCNc1ccnc2cc(CCc3ccccc3)ccc12.
What is the InChIKey of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine?
The InChIKey is OCIPPFPAZWRRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O/c1-33-28-13-11-24(29)19-23(28)20-30-15-5-16-31-26-14-17-32-27-18-22(10-12-25(26)27)9-8-21-6-3-2-4-7-21/h2-4,6-7,10-14,17-19,30H,5,8-9,15-16,20H2,1H3,(H,31,32).
What are the key properties of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine?
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine has a molecular weight of 443.57 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(2-phenylethyl)quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 56593809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).