2-[2-(4-methylpentoxy)ethoxy]-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]ethanamine

C24H43N3O2 — CID 155739576

IUPAC2-[2-(4-methylpentoxy)ethoxy]-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]ethanamine
SMILESCC(C)CCCOCCOCCNCc1ccc(N2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C24H43N3O2/c1-21(2)6-5-16-28-18-19-29-17-11-25-20-23-7-9-24(10-8-23)27-14-12-26(13-15-27)22(3)4/h7-10,21-22,25H,5-6,11-20H2,1-4H3
InChIKeyZEOGCSXBKSUPKQ-UHFFFAOYSA-N
MW405.63 g/mol
LogP3.78
Rot. Bonds14

About 2-[2-(4-methylpentoxy)ethoxy]-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]ethanamine

2-[2-(4-methylpentoxy)ethoxy]-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]ethanamine (PubChem CID 155739576) has the molecular formula C24H43N3O2 and a molecular weight of 405.63 g/mol. Its IUPAC name is 2-[2-(4-methylpentoxy)ethoxy]-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-[2-(4-methylpentoxy)ethoxy]-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]ethanamine
PubChem CID155739576
Molecular FormulaC24H43N3O2
Molecular Weight405.63 g/mol
Exact Mass405.34
IUPAC Name2-[2-(4-methylpentoxy)ethoxy]-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]ethanamine
SMILESCC(C)CCCOCCOCCNCc1ccc(N2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C24H43N3O2/c1-21(2)6-5-16-28-18-19-29-17-11-25-20-23-7-9-24(10-8-23)27-14-12-26(13-15-27)22(3)4/h7-10,21-22,25H,5-6,11-20H2,1-4H3
InChIKeyZEOGCSXBKSUPKQ-UHFFFAOYSA-N
XLogP3.78
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.63
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine
CID 54913869
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine
CID 163401519
1-[1-[4-[(2-methoxyethylamino)methyl]phenyl]pyrrolidin-3-yl]ethanol
CID 115965705
N-[(4-tert-butylphenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 63477065
N,N'-dimethyl-N'-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]propane-1,3-diamine
CID 155405564
2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 112722137
1-methoxy-4-[(4-pyrrolidin-1-ylphenyl)methylamino]butan-2-ol
CID 103876281
N-[(4-bromophenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584556
N-benzyl-2-[2-(2-methylpropoxy)ethoxy]ethanamine
CID 106450220
N-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]propan-1-amine
CID 166800536
N-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63059986
2-methoxy-N-[[4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine
CID 63063741

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpentoxy)ethoxy]-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]ethanamine?
The IUPAC name of 2-[2-(4-methylpentoxy)ethoxy]-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]ethanamine (CID 155739576) is 2-[2-(4-methylpentoxy)ethoxy]-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-[2-(4-methylpentoxy)ethoxy]-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-[2-(4-methylpentoxy)ethoxy]-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]ethanamine is CC(C)CCCOCCOCCNCc1ccc(N2CCN(C(C)C)CC2)cc1.
What is the InChIKey of 2-[2-(4-methylpentoxy)ethoxy]-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]ethanamine?
The InChIKey is ZEOGCSXBKSUPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O2/c1-21(2)6-5-16-28-18-19-29-17-11-25-20-23-7-9-24(10-8-23)27-14-12-26(13-15-27)22(3)4/h7-10,21-22,25H,5-6,11-20H2,1-4H3.
What are the key properties of 2-[2-(4-methylpentoxy)ethoxy]-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]ethanamine?
2-[2-(4-methylpentoxy)ethoxy]-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]ethanamine has a molecular weight of 405.63 g/mol, XLogP of 3.78, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpentoxy)ethoxy]-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 155739576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).