N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]-1-(4-piperazin-1-ylphenyl)methanamine

C27H41N5O — CID 171500125

IUPACN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]-1-(4-piperazin-1-ylphenyl)methanamine
SMILESCN1CCN(c2ccc(CN(Cc3ccc(N4CCNCC4)cc3)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C27H41N5O/c1-27(2,3)33-32(21-23-5-9-25(10-6-23)30-15-13-28-14-16-30)22-24-7-11-26(12-8-24)31-19-17-29(4)18-20-31/h5-12,28H,13-22H2,1-4H3
InChIKeyXQPGOMUATPFWDF-UHFFFAOYSA-N
MW451.66 g/mol
LogP3.58
Rot. Bonds7

About N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]-1-(4-piperazin-1-ylphenyl)methanamine

N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]-1-(4-piperazin-1-ylphenyl)methanamine (PubChem CID 171500125) has the molecular formula C27H41N5O and a molecular weight of 451.66 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]-1-(4-piperazin-1-ylphenyl)methanamine.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]-1-(4-piperazin-1-ylphenyl)methanamine
PubChem CID171500125
Molecular FormulaC27H41N5O
Molecular Weight451.66 g/mol
Exact Mass451.33
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]-1-(4-piperazin-1-ylphenyl)methanamine
SMILESCN1CCN(c2ccc(CN(Cc3ccc(N4CCNCC4)cc3)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C27H41N5O/c1-27(2,3)33-32(21-23-5-9-25(10-6-23)30-15-13-28-14-16-30)22-24-7-11-26(12-8-24)31-19-17-29(4)18-20-31/h5-12,28H,13-22H2,1-4H3
InChIKeyXQPGOMUATPFWDF-UHFFFAOYSA-N
XLogP3.58
TPSA34.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(4-piperazin-1-ylphenyl)methyl]propan-1-amine
CID 153390444
N,N-dimethyl-1-[4-(4-methylpiperazin-1-yl)phenyl]methanamine
CID 82538094
4-(4-methylpiperazin-1-yl)-N-(piperidin-4-ylmethyl)aniline
CID 112719835
butane;ethane;1-(4-ethylphenyl)-4-methylpiperazine
CID 143709843
1-[4-(2-methylpentan-2-yl)phenyl]piperazine
CID 135207965
1-[4-(2-methoxyethyl)phenyl]piperazine
CID 170986156
tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine
CID 174927711
1-[4-(bromomethyl)phenyl]-4-methylpiperazine
CID 106548265
1-[4-(4-ethylphenyl)phenyl]piperazine
CID 82092038
4-[methyl-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]amino]butan-2-one
CID 167537986
1-(4-benzylphenyl)piperazine
CID 4738749
1-methyl-4-[4-(5,5,5-trifluoropentyl)phenyl]piperazine
CID 142952246

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]-1-(4-piperazin-1-ylphenyl)methanamine?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]-1-(4-piperazin-1-ylphenyl)methanamine (CID 171500125) is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]-1-(4-piperazin-1-ylphenyl)methanamine.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]-1-(4-piperazin-1-ylphenyl)methanamine?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]-1-(4-piperazin-1-ylphenyl)methanamine is CN1CCN(c2ccc(CN(Cc3ccc(N4CCNCC4)cc3)OC(C)(C)C)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]-1-(4-piperazin-1-ylphenyl)methanamine?
The InChIKey is XQPGOMUATPFWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O/c1-27(2,3)33-32(21-23-5-9-25(10-6-23)30-15-13-28-14-16-30)22-24-7-11-26(12-8-24)31-19-17-29(4)18-20-31/h5-12,28H,13-22H2,1-4H3.
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]-1-(4-piperazin-1-ylphenyl)methanamine?
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]-1-(4-piperazin-1-ylphenyl)methanamine has a molecular weight of 451.66 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]-1-(4-piperazin-1-ylphenyl)methanamine is sourced from PubChem (CID 171500125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).