4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one

C17H27N3O — CID 167537986

IUPAC4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one
SMILESCC(=O)CCN(C)Cc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C17H27N3O/c1-15(21)8-9-19(3)14-16-4-6-17(7-5-16)20-12-10-18(2)11-13-20/h4-7H,8-14H2,1-3H3
InChIKeyPZZCRTGVGZUCTJ-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.85
Rot. Bonds6

About 4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one

4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one (PubChem CID 167537986) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one.

Molecular Properties

Compound Name4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one
PubChem CID167537986
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one
SMILESCC(=O)CCN(C)Cc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C17H27N3O/c1-15(21)8-9-19(3)14-16-4-6-17(7-5-16)20-12-10-18(2)11-13-20/h4-7H,8-14H2,1-3H3
InChIKeyPZZCRTGVGZUCTJ-UHFFFAOYSA-N
XLogP1.85
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1-[4-(4-methylpiperazin-1-yl)phenyl]methanamine
CID 82538094
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid
CID 82320447
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea
CID 108895148
N-methyl-N-[(4-piperazin-1-ylphenyl)methyl]propan-1-amine
CID 153390444
N-methyl-3-oxo-N-[(4-piperidin-1-ylphenyl)methyl]butanamide
CID 18072731
1-[4-(bromomethyl)phenyl]-4-methylpiperazine
CID 106548265
3-[benzyl(methyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109020605
2-[butyl(methyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 109006156
5-[(4-ethylphenyl)methyl-methylamino]pentan-2-one
CID 115236560
N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]cyclopropanecarboxamide
CID 16889244
4-[methyl-[(4-propan-2-yloxyphenyl)methyl]amino]butan-2-one
CID 115235805

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one?
The IUPAC name of 4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one (CID 167537986) is 4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one.
What is the SMILES notation for 4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one?
The canonical SMILES for 4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one is CC(=O)CCN(C)Cc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one?
The InChIKey is PZZCRTGVGZUCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-15(21)8-9-19(3)14-16-4-6-17(7-5-16)20-12-10-18(2)11-13-20/h4-7H,8-14H2,1-3H3.
What are the key properties of 4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one?
4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one has a molecular weight of 289.42 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one is sourced from PubChem (CID 167537986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).