N,N-diethyl-2-[3-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanamine

C26H39N3O3 — CID 86733025

IUPACN,N-diethyl-2-[3-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanamine
SMILESCCN(CC)CCN1CCN(Cc2cc(OC)c(OC)c(OC)c2)C(c2ccccc2)C1
InChIInChI=1S/C26H39N3O3/c1-6-27(7-2)13-14-28-15-16-29(23(20-28)22-11-9-8-10-12-22)19-21-17-24(30-3)26(32-5)25(18-21)31-4/h8-12,17-18,23H,6-7,13-16,19-20H2,1-5H3
InChIKeyRAJWANHPSFQGCM-UHFFFAOYSA-N
MW441.62 g/mol
LogP3.91
Rot. Bonds11

About N,N-diethyl-2-[3-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanamine

N,N-diethyl-2-[3-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanamine (PubChem CID 86733025) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is N,N-diethyl-2-[3-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[3-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanamine
PubChem CID86733025
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC NameN,N-diethyl-2-[3-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanamine
SMILESCCN(CC)CCN1CCN(Cc2cc(OC)c(OC)c(OC)c2)C(c2ccccc2)C1
InChIInChI=1S/C26H39N3O3/c1-6-27(7-2)13-14-28-15-16-29(23(20-28)22-11-9-8-10-12-22)19-21-17-24(30-3)26(32-5)25(18-21)31-4/h8-12,17-18,23H,6-7,13-16,19-20H2,1-5H3
InChIKeyRAJWANHPSFQGCM-UHFFFAOYSA-N
XLogP3.91
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[3-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanamine?
The IUPAC name of N,N-diethyl-2-[3-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanamine (CID 86733025) is N,N-diethyl-2-[3-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[3-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanamine?
The canonical SMILES for N,N-diethyl-2-[3-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanamine is CCN(CC)CCN1CCN(Cc2cc(OC)c(OC)c(OC)c2)C(c2ccccc2)C1.
What is the InChIKey of N,N-diethyl-2-[3-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanamine?
The InChIKey is RAJWANHPSFQGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-6-27(7-2)13-14-28-15-16-29(23(20-28)22-11-9-8-10-12-22)19-21-17-24(30-3)26(32-5)25(18-21)31-4/h8-12,17-18,23H,6-7,13-16,19-20H2,1-5H3.
What are the key properties of N,N-diethyl-2-[3-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanamine?
N,N-diethyl-2-[3-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanamine has a molecular weight of 441.62 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[3-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 86733025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).