1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-3-methylbutan-1-one

C20H29N5O — CID 127043528

IUPAC1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(c2cc(NCCN)c3ccccc3n2)CC1
InChIInChI=1S/C20H29N5O/c1-15(2)13-20(26)25-11-9-24(10-12-25)19-14-18(22-8-7-21)16-5-3-4-6-17(16)23-19/h3-6,14-15H,7-13,21H2,1-2H3,(H,22,23)
InChIKeyUINKVRCSZBHXOP-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.30
Rot. Bonds6

About 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 127043528) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID127043528
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(c2cc(NCCN)c3ccccc3n2)CC1
InChIInChI=1S/C20H29N5O/c1-15(2)13-20(26)25-11-9-24(10-12-25)19-14-18(22-8-7-21)16-5-3-4-6-17(16)23-19/h3-6,14-15H,7-13,21H2,1-2H3,(H,22,23)
InChIKeyUINKVRCSZBHXOP-UHFFFAOYSA-N
XLogP2.30
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.30
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)quinolin-2-yl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-3-methylbutan-1-one (CID 127043528) is 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(c2cc(NCCN)c3ccccc3n2)CC1.
What is the InChIKey of 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is UINKVRCSZBHXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-15(2)13-20(26)25-11-9-24(10-12-25)19-14-18(22-8-7-21)16-5-3-4-6-17(16)23-19/h3-6,14-15H,7-13,21H2,1-2H3,(H,22,23).
What are the key properties of 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 355.49 g/mol, XLogP of 2.30, 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)quinolin-2-yl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 127043528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).