N-(7-chloroquinolin-4-yl)-N'-[(5-methylfuran-2-yl)methyl]-N'-propylpropane-1,3-diamine

C21H26ClN3O — CID 11846957

IUPACN-(7-chloroquinolin-4-yl)-N'-[(5-methylfuran-2-yl)methyl]-N'-propylpropane-1,3-diamine
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccc(C)o1
InChIInChI=1S/C21H26ClN3O/c1-3-12-25(15-18-7-5-16(2)26-18)13-4-10-23-20-9-11-24-21-14-17(22)6-8-19(20)21/h5-9,11,14H,3-4,10,12-13,15H2,1-2H3,(H,23,24)
InChIKeyJVAZTTIDWBVZSH-UHFFFAOYSA-N
MW371.91 g/mol
LogP5.50
Rot. Bonds9

About N-(7-chloroquinolin-4-yl)-N'-[(5-methylfuran-2-yl)methyl]-N'-propylpropane-1,3-diamine

N-(7-chloroquinolin-4-yl)-N'-[(5-methylfuran-2-yl)methyl]-N'-propylpropane-1,3-diamine (PubChem CID 11846957) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is N-(7-chloroquinolin-4-yl)-N'-[(5-methylfuran-2-yl)methyl]-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(7-chloroquinolin-4-yl)-N'-[(5-methylfuran-2-yl)methyl]-N'-propylpropane-1,3-diamine
PubChem CID11846957
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC NameN-(7-chloroquinolin-4-yl)-N'-[(5-methylfuran-2-yl)methyl]-N'-propylpropane-1,3-diamine
SMILESCCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccc(C)o1
InChIInChI=1S/C21H26ClN3O/c1-3-12-25(15-18-7-5-16(2)26-18)13-4-10-23-20-9-11-24-21-14-17(22)6-8-19(20)21/h5-9,11,14H,3-4,10,12-13,15H2,1-2H3,(H,23,24)
InChIKeyJVAZTTIDWBVZSH-UHFFFAOYSA-N
XLogP5.50
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.91
LogP ≤ 55.50
H-Bond Donors ≤ 51
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-chloroquinolin-4-yl)-N'-[(5-methylfuran-2-yl)methyl]-N'-propylpropane-1,3-diamine?
The IUPAC name of N-(7-chloroquinolin-4-yl)-N'-[(5-methylfuran-2-yl)methyl]-N'-propylpropane-1,3-diamine (CID 11846957) is N-(7-chloroquinolin-4-yl)-N'-[(5-methylfuran-2-yl)methyl]-N'-propylpropane-1,3-diamine.
What is the SMILES notation for N-(7-chloroquinolin-4-yl)-N'-[(5-methylfuran-2-yl)methyl]-N'-propylpropane-1,3-diamine?
The canonical SMILES for N-(7-chloroquinolin-4-yl)-N'-[(5-methylfuran-2-yl)methyl]-N'-propylpropane-1,3-diamine is CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1ccc(C)o1.
What is the InChIKey of N-(7-chloroquinolin-4-yl)-N'-[(5-methylfuran-2-yl)methyl]-N'-propylpropane-1,3-diamine?
The InChIKey is JVAZTTIDWBVZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-3-12-25(15-18-7-5-16(2)26-18)13-4-10-23-20-9-11-24-21-14-17(22)6-8-19(20)21/h5-9,11,14H,3-4,10,12-13,15H2,1-2H3,(H,23,24).
What are the key properties of N-(7-chloroquinolin-4-yl)-N'-[(5-methylfuran-2-yl)methyl]-N'-propylpropane-1,3-diamine?
N-(7-chloroquinolin-4-yl)-N'-[(5-methylfuran-2-yl)methyl]-N'-propylpropane-1,3-diamine has a molecular weight of 371.91 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloroquinolin-4-yl)-N'-[(5-methylfuran-2-yl)methyl]-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 11846957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).