4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine

C29H39N3O — CID 53248347

IUPAC4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine
SMILESCCCN(CCCCN1CCN(c2ccccc2OC)CC1)Cc1ccc2ccccc2c1
InChIInChI=1S/C29H39N3O/c1-3-16-31(24-25-14-15-26-10-4-5-11-27(26)23-25)18-9-8-17-30-19-21-32(22-20-30)28-12-6-7-13-29(28)33-2/h4-7,10-15,23H,3,8-9,16-22,24H2,1-2H3
InChIKeyPLFUSXITMGZVCU-UHFFFAOYSA-N
MW445.65 g/mol
LogP5.66
Rot. Bonds11

About 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine

4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine (PubChem CID 53248347) has the molecular formula C29H39N3O and a molecular weight of 445.65 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine
PubChem CID53248347
Molecular FormulaC29H39N3O
Molecular Weight445.65 g/mol
Exact Mass445.31
IUPAC Name4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine
SMILESCCCN(CCCCN1CCN(c2ccccc2OC)CC1)Cc1ccc2ccccc2c1
InChIInChI=1S/C29H39N3O/c1-3-16-31(24-25-14-15-26-10-4-5-11-27(26)23-25)18-9-8-17-30-19-21-32(22-20-30)28-12-6-7-13-29(28)33-2/h4-7,10-15,23H,3,8-9,16-22,24H2,1-2H3
InChIKeyPLFUSXITMGZVCU-UHFFFAOYSA-N
XLogP5.66
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine?
The IUPAC name of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine (CID 53248347) is 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine?
The canonical SMILES for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine is CCCN(CCCCN1CCN(c2ccccc2OC)CC1)Cc1ccc2ccccc2c1.
What is the InChIKey of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine?
The InChIKey is PLFUSXITMGZVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O/c1-3-16-31(24-25-14-15-26-10-4-5-11-27(26)23-25)18-9-8-17-30-19-21-32(22-20-30)28-12-6-7-13-29(28)33-2/h4-7,10-15,23H,3,8-9,16-22,24H2,1-2H3.
What are the key properties of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine?
4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine has a molecular weight of 445.65 g/mol, XLogP of 5.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(naphthalen-2-ylmethyl)-N-propylbutan-1-amine is sourced from PubChem (CID 53248347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).