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

C27H28FN3O2 — CID 56594354

IUPACN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenyl)quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(-c2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc1
InChIInChI=1S/C27H28FN3O2/c1-32-23-8-4-19(5-9-23)20-6-10-24-25(12-15-31-26(24)17-20)30-14-3-13-29-18-21-16-22(28)7-11-27(21)33-2/h4-12,15-17,29H,3,13-14,18H2,1-2H3,(H,30,31)
InChIKeyPZMYISRSNOIZRD-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.65
Rot. Bonds10

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

N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenyl)quinolin-4-yl]propane-1,3-diamine (PubChem CID 56594354) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenyl)quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenyl)quinolin-4-yl]propane-1,3-diamine
PubChem CID56594354
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC NameN-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenyl)quinolin-4-yl]propane-1,3-diamine
SMILESCOc1ccc(-c2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc1
InChIInChI=1S/C27H28FN3O2/c1-32-23-8-4-19(5-9-23)20-6-10-24-25(12-15-31-26(24)17-20)30-14-3-13-29-18-21-16-22(28)7-11-27(21)33-2/h4-12,15-17,29H,3,13-14,18H2,1-2H3,(H,30,31)
InChIKeyPZMYISRSNOIZRD-UHFFFAOYSA-N
XLogP5.65
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 25265637
CID 25265637
CID 3075611
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CID 22023
CID 22023
CID 3025618
CID 3025618
CID 125497
CID 125497
CID 73050850
CID 73050850
CID 16077296
CID 16077296
CID 91938067
CID 91938067
CID 453054
CID 453054
CID 5330486
CID 5330486
CID 129318960
CID 129318960
CID 146025977
CID 146025977

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenyl)quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenyl)quinolin-4-yl]propane-1,3-diamine (CID 56594354) is N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenyl)quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenyl)quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenyl)quinolin-4-yl]propane-1,3-diamine is COc1ccc(-c2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc1.
What is the InChIKey of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenyl)quinolin-4-yl]propane-1,3-diamine?
The InChIKey is PZMYISRSNOIZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-32-23-8-4-19(5-9-23)20-6-10-24-25(12-15-31-26(24)17-20)30-14-3-13-29-18-21-16-22(28)7-11-27(21)33-2/h4-12,15-17,29H,3,13-14,18H2,1-2H3,(H,30,31).
What are the key properties of N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenyl)quinolin-4-yl]propane-1,3-diamine?
N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenyl)quinolin-4-yl]propane-1,3-diamine has a molecular weight of 445.54 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methoxyphenyl)methyl]-N'-[7-(4-methoxyphenyl)quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 56594354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).