1-[4-[4-(2-aminoethylamino)-6-chloroquinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

C25H30ClN5O — CID 127044027

IUPAC1-[4-[4-(2-aminoethylamino)-6-chloroquinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(c2cc(NCCN)c3cc(Cl)ccc3n2)CC1)c1ccccc1
InChIInChI=1S/C25H30ClN5O/c1-25(2,18-6-4-3-5-7-18)24(32)31-14-12-30(13-15-31)23-17-22(28-11-10-27)20-16-19(26)8-9-21(20)29-23/h3-9,16-17H,10-15,27H2,1-2H3,(H,28,29)
InChIKeyAKWASLHIHIGNPC-UHFFFAOYSA-N
MW452.00 g/mol
LogP3.89
Rot. Bonds6

About 1-[4-[4-(2-aminoethylamino)-6-chloroquinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

1-[4-[4-(2-aminoethylamino)-6-chloroquinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (PubChem CID 127044027) has the molecular formula C25H30ClN5O and a molecular weight of 452.00 g/mol. Its IUPAC name is 1-[4-[4-(2-aminoethylamino)-6-chloroquinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(2-aminoethylamino)-6-chloroquinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
PubChem CID127044027
Molecular FormulaC25H30ClN5O
Molecular Weight452.00 g/mol
Exact Mass451.21
IUPAC Name1-[4-[4-(2-aminoethylamino)-6-chloroquinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(c2cc(NCCN)c3cc(Cl)ccc3n2)CC1)c1ccccc1
InChIInChI=1S/C25H30ClN5O/c1-25(2,18-6-4-3-5-7-18)24(32)31-14-12-30(13-15-31)23-17-22(28-11-10-27)20-16-19(26)8-9-21(20)29-23/h3-9,16-17H,10-15,27H2,1-2H3,(H,28,29)
InChIKeyAKWASLHIHIGNPC-UHFFFAOYSA-N
XLogP3.89
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-aminoethylamino)-6-chloroquinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The IUPAC name of 1-[4-[4-(2-aminoethylamino)-6-chloroquinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (CID 127044027) is 1-[4-[4-(2-aminoethylamino)-6-chloroquinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(2-aminoethylamino)-6-chloroquinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The canonical SMILES for 1-[4-[4-(2-aminoethylamino)-6-chloroquinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is CC(C)(C(=O)N1CCN(c2cc(NCCN)c3cc(Cl)ccc3n2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[4-(2-aminoethylamino)-6-chloroquinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The InChIKey is AKWASLHIHIGNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O/c1-25(2,18-6-4-3-5-7-18)24(32)31-14-12-30(13-15-31)23-17-22(28-11-10-27)20-16-19(26)8-9-21(20)29-23/h3-9,16-17H,10-15,27H2,1-2H3,(H,28,29).
What are the key properties of 1-[4-[4-(2-aminoethylamino)-6-chloroquinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
1-[4-[4-(2-aminoethylamino)-6-chloroquinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one has a molecular weight of 452.00 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-aminoethylamino)-6-chloroquinolin-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 127044027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).