1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine

C23H28ClN3O3 — CID 57189647

IUPAC1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine
SMILESCOc1cc(CNC(C)(C)C(N)c2ccnc3cc(Cl)ccc23)cc(OC)c1OC
InChIInChI=1S/C23H28ClN3O3/c1-23(2,22(25)17-8-9-26-18-12-15(24)6-7-16(17)18)27-13-14-10-19(28-3)21(30-5)20(11-14)29-4/h6-12,22,27H,13,25H2,1-5H3
InChIKeyVFQNPPBGOGTSMG-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.48
Rot. Bonds8

About 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine

1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine (PubChem CID 57189647) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine
PubChem CID57189647
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine
SMILESCOc1cc(CNC(C)(C)C(N)c2ccnc3cc(Cl)ccc23)cc(OC)c1OC
InChIInChI=1S/C23H28ClN3O3/c1-23(2,22(25)17-8-9-26-18-12-15(24)6-7-16(17)18)27-13-14-10-19(28-3)21(30-5)20(11-14)29-4/h6-12,22,27H,13,25H2,1-5H3
InChIKeyVFQNPPBGOGTSMG-UHFFFAOYSA-N
XLogP4.48
TPSA78.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine?
The IUPAC name of 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine (CID 57189647) is 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine.
What is the SMILES notation for 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine?
The canonical SMILES for 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine is COc1cc(CNC(C)(C)C(N)c2ccnc3cc(Cl)ccc23)cc(OC)c1OC.
What is the InChIKey of 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine?
The InChIKey is VFQNPPBGOGTSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-23(2,22(25)17-8-9-26-18-12-15(24)6-7-16(17)18)27-13-14-10-19(28-3)21(30-5)20(11-14)29-4/h6-12,22,27H,13,25H2,1-5H3.
What are the key properties of 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine?
1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine has a molecular weight of 429.95 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloroquinolin-4-yl)-2-methyl-2-N-[(3,4,5-trimethoxyphenyl)methyl]propane-1,2-diamine is sourced from PubChem (CID 57189647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).