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

C27H34FN3O — CID 56594063

IUPACN'-[7-(cyclohexylmethyl)quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(CC3CCCCC3)ccc12
InChIInChI=1S/C27H34FN3O/c1-32-27-11-9-23(28)18-22(27)19-29-13-5-14-30-25-12-15-31-26-17-21(8-10-24(25)26)16-20-6-3-2-4-7-20/h8-12,15,17-18,20,29H,2-7,13-14,16,19H2,1H3,(H,30,31)
InChIKeyWUAZQBJSECBIQB-UHFFFAOYSA-N
MW435.59 g/mol
LogP6.10
Rot. Bonds10

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

N'-[7-(cyclohexylmethyl)quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 56594063) has the molecular formula C27H34FN3O and a molecular weight of 435.59 g/mol. Its IUPAC name is N'-[7-(cyclohexylmethyl)quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[7-(cyclohexylmethyl)quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine
PubChem CID56594063
Molecular FormulaC27H34FN3O
Molecular Weight435.59 g/mol
Exact Mass435.27
IUPAC NameN'-[7-(cyclohexylmethyl)quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1ccc(F)cc1CNCCCNc1ccnc2cc(CC3CCCCC3)ccc12
InChIInChI=1S/C27H34FN3O/c1-32-27-11-9-23(28)18-22(27)19-29-13-5-14-30-25-12-15-31-26-17-21(8-10-24(25)26)16-20-6-3-2-4-7-20/h8-12,15,17-18,20,29H,2-7,13-14,16,19H2,1H3,(H,30,31)
InChIKeyWUAZQBJSECBIQB-UHFFFAOYSA-N
XLogP6.10
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[7-(cyclohexylmethyl)quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-[7-(cyclohexylmethyl)quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine (CID 56594063) is N'-[7-(cyclohexylmethyl)quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[7-(cyclohexylmethyl)quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-[7-(cyclohexylmethyl)quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine is COc1ccc(F)cc1CNCCCNc1ccnc2cc(CC3CCCCC3)ccc12.
What is the InChIKey of N'-[7-(cyclohexylmethyl)quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is WUAZQBJSECBIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O/c1-32-27-11-9-23(28)18-22(27)19-29-13-5-14-30-25-12-15-31-26-17-21(8-10-24(25)26)16-20-6-3-2-4-7-20/h8-12,15,17-18,20,29H,2-7,13-14,16,19H2,1H3,(H,30,31).
What are the key properties of N'-[7-(cyclohexylmethyl)quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine?
N'-[7-(cyclohexylmethyl)quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 435.59 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(cyclohexylmethyl)quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 56594063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).