N-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine

C19H33N3O — CID 84754145

IUPACN-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine
SMILESCCCCN(CC)Cc1ccc(N2CCNCC2)c(OCC)c1
InChIInChI=1S/C19H33N3O/c1-4-7-12-21(5-2)16-17-8-9-18(19(15-17)23-6-3)22-13-10-20-11-14-22/h8-9,15,20H,4-7,10-14,16H2,1-3H3
InChIKeyHCKSWTAVGQWKBV-UHFFFAOYSA-N
MW319.49 g/mol
LogP3.12
Rot. Bonds9

About N-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine

N-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine (PubChem CID 84754145) has the molecular formula C19H33N3O and a molecular weight of 319.49 g/mol. Its IUPAC name is N-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine
PubChem CID84754145
Molecular FormulaC19H33N3O
Molecular Weight319.49 g/mol
Exact Mass319.26
IUPAC NameN-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine
SMILESCCCCN(CC)Cc1ccc(N2CCNCC2)c(OCC)c1
InChIInChI=1S/C19H33N3O/c1-4-7-12-21(5-2)16-17-8-9-18(19(15-17)23-6-3)22-13-10-20-11-14-22/h8-9,15,20H,4-7,10-14,16H2,1-3H3
InChIKeyHCKSWTAVGQWKBV-UHFFFAOYSA-N
XLogP3.12
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[(4-fluoro-3-piperazin-1-ylphenyl)methyl]butan-1-amine
CID 84753155
N-[(3-methoxy-4-piperazin-1-ylphenyl)methyl]-N-propylpropan-1-amine
CID 84754111
N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]ethanamine
CID 84749782
N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]propan-2-amine
CID 84749780
ethane;1-(2-ethoxyphenyl)piperazine
CID 142040905
N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine
CID 84749774
(3-methoxy-4-piperazin-1-ylphenyl)methanol
CID 84788686
1-(2-octoxyphenyl)piperazine
CID 63461603
N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylbutan-1-amine
CID 60688736
5-[2-[butyl(ethyl)amino]ethyl]-2-ethoxyaniline
CID 82256179
N-[[4-(aminomethyl)-3-ethoxyphenyl]methyl]-N-ethylethanamine
CID 84754901
4-ethoxy-5-fluoro-2-piperazin-1-ylaniline
CID 63592529

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine?
The IUPAC name of N-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine (CID 84754145) is N-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine.
What is the SMILES notation for N-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine?
The canonical SMILES for N-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine is CCCCN(CC)Cc1ccc(N2CCNCC2)c(OCC)c1.
What is the InChIKey of N-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine?
The InChIKey is HCKSWTAVGQWKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O/c1-4-7-12-21(5-2)16-17-8-9-18(19(15-17)23-6-3)22-13-10-20-11-14-22/h8-9,15,20H,4-7,10-14,16H2,1-3H3.
What are the key properties of N-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine?
N-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine has a molecular weight of 319.49 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-piperazin-1-ylphenyl)methyl]-N-ethylbutan-1-amine is sourced from PubChem (CID 84754145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).