1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-methylphenyl)ethanone

C24H29N5O — CID 127045321

IUPAC1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCN(c3cc(NCCN)c4ccccc4n3)CC2)c1
InChIInChI=1S/C24H29N5O/c1-18-5-4-6-19(15-18)16-24(30)29-13-11-28(12-14-29)23-17-22(26-10-9-25)20-7-2-3-8-21(20)27-23/h2-8,15,17H,9-14,16,25H2,1H3,(H,26,27)
InChIKeyRVORGUXNPHOPOK-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.81
Rot. Bonds6

About 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-methylphenyl)ethanone

1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 127045321) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
PubChem CID127045321
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCN(c3cc(NCCN)c4ccccc4n3)CC2)c1
InChIInChI=1S/C24H29N5O/c1-18-5-4-6-19(15-18)16-24(30)29-13-11-28(12-14-29)23-17-22(26-10-9-25)20-7-2-3-8-21(20)27-23/h2-8,15,17H,9-14,16,25H2,1H3,(H,26,27)
InChIKeyRVORGUXNPHOPOK-UHFFFAOYSA-N
XLogP2.81
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone
CID 127043347
N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]quinolin-4-yl]ethane-1,2-diamine
CID 127044051
1-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 56699104
2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344113
2-(3-methylphenyl)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 13298536
2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817960
methyl 2-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078399
1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-2-phenylethanone
CID 108763798
2-[4-[2-(3-methylphenyl)acetyl]piperazine-1-carbonyl]benzoic acid
CID 113083261
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113081387
1-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122351123
N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine
CID 71255202

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-methylphenyl)ethanone (CID 127045321) is 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2CCN(c3cc(NCCN)c4ccccc4n3)CC2)c1.
What is the InChIKey of 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is RVORGUXNPHOPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-18-5-4-6-19(15-18)16-24(30)29-13-11-28(12-14-29)23-17-22(26-10-9-25)20-7-2-3-8-21(20)27-23/h2-8,15,17H,9-14,16,25H2,1H3,(H,26,27).
What are the key properties of 1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-methylphenyl)ethanone?
1-[4-[4-(2-aminoethylamino)quinolin-2-yl]piperazin-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 403.53 g/mol, XLogP of 2.81, 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]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 127045321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).