1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one

C27H40N6O — CID 150594830

IUPAC1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one
SMILESCN1CCN(C(Cc2cccc(N)c2)C(=O)C(Cc2cccc(N)c2)N2CCN(C)CC2)CC1
InChIInChI=1S/C27H40N6O/c1-30-9-13-32(14-10-30)25(19-21-5-3-7-23(28)17-21)27(34)26(33-15-11-31(2)12-16-33)20-22-6-4-8-24(29)18-22/h3-8,17-18,25-26H,9-16,19-20,28-29H2,1-2H3
InChIKeyIQPZNLCFVQJPJD-UHFFFAOYSA-N
MW464.66 g/mol
LogP1.44
Rot. Bonds8

About 1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one

1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one (PubChem CID 150594830) has the molecular formula C27H40N6O and a molecular weight of 464.66 g/mol. Its IUPAC name is 1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one
PubChem CID150594830
Molecular FormulaC27H40N6O
Molecular Weight464.66 g/mol
Exact Mass464.33
IUPAC Name1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one
SMILESCN1CCN(C(Cc2cccc(N)c2)C(=O)C(Cc2cccc(N)c2)N2CCN(C)CC2)CC1
InChIInChI=1S/C27H40N6O/c1-30-9-13-32(14-10-30)25(19-21-5-3-7-23(28)17-21)27(34)26(33-15-11-31(2)12-16-33)20-22-6-4-8-24(29)18-22/h3-8,17-18,25-26H,9-16,19-20,28-29H2,1-2H3
InChIKeyIQPZNLCFVQJPJD-UHFFFAOYSA-N
XLogP1.44
TPSA82.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline
CID 43255651
3-(3-aminophenyl)-2-methylpropanoic acid
CID 66894775
4-[1-(3-aminophenyl)propan-2-yl]benzoic acid
CID 67036774
4-[(S)-(3-aminophenyl)-(4-methylpiperazin-1-yl)methyl]-N,N-diethylbenzamide
CID 58664222
2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone
CID 114085754
2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid
CID 154265851
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
2-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117410747
3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]aniline
CID 65349890
2-(3-aminophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]acetamide
CID 107162880
(2S)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 118989386
(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 168719794

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one?
The IUPAC name of 1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one (CID 150594830) is 1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one.
What is the SMILES notation for 1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one?
The canonical SMILES for 1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one is CN1CCN(C(Cc2cccc(N)c2)C(=O)C(Cc2cccc(N)c2)N2CCN(C)CC2)CC1.
What is the InChIKey of 1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one?
The InChIKey is IQPZNLCFVQJPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O/c1-30-9-13-32(14-10-30)25(19-21-5-3-7-23(28)17-21)27(34)26(33-15-11-31(2)12-16-33)20-22-6-4-8-24(29)18-22/h3-8,17-18,25-26H,9-16,19-20,28-29H2,1-2H3.
What are the key properties of 1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one?
1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one has a molecular weight of 464.66 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one is sourced from PubChem (CID 150594830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).