N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-amine

C33H38FN3O — CID 175567982

IUPACN-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-amine
SMILESCc1ccccc1N1CCN(CCCCNCc2c(OCc3ccc(F)cc3)ccc3ccccc23)CC1
InChIInChI=1S/C33H38FN3O/c1-26-8-2-5-11-32(26)37-22-20-36(21-23-37)19-7-6-18-35-24-31-30-10-4-3-9-28(30)14-17-33(31)38-25-27-12-15-29(34)16-13-27/h2-5,8-17,35H,6-7,18-25H2,1H3
InChIKeyYKOALPKNSKUSKB-UHFFFAOYSA-N
MW511.69 g/mol
LogP6.56
Rot. Bonds11

About N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-amine

N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-amine (PubChem CID 175567982) has the molecular formula C33H38FN3O and a molecular weight of 511.69 g/mol. Its IUPAC name is N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-amine
PubChem CID175567982
Molecular FormulaC33H38FN3O
Molecular Weight511.69 g/mol
Exact Mass511.30
IUPAC NameN-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-amine
SMILESCc1ccccc1N1CCN(CCCCNCc2c(OCc3ccc(F)cc3)ccc3ccccc23)CC1
InChIInChI=1S/C33H38FN3O/c1-26-8-2-5-11-32(26)37-22-20-36(21-23-37)19-7-6-18-35-24-31-30-10-4-3-9-28(30)14-17-33(31)38-25-27-12-15-29(34)16-13-27/h2-5,8-17,35H,6-7,18-25H2,1H3
InChIKeyYKOALPKNSKUSKB-UHFFFAOYSA-N
XLogP6.56
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 56.56
H-Bond Donors ≤ 51
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 N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-amine?
The IUPAC name of N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-amine (CID 175567982) is N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-amine.
What is the SMILES notation for N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-amine?
The canonical SMILES for N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-amine is Cc1ccccc1N1CCN(CCCCNCc2c(OCc3ccc(F)cc3)ccc3ccccc23)CC1.
What is the InChIKey of N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-amine?
The InChIKey is YKOALPKNSKUSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O/c1-26-8-2-5-11-32(26)37-22-20-36(21-23-37)19-7-6-18-35-24-31-30-10-4-3-9-28(30)14-17-33(31)38-25-27-12-15-29(34)16-13-27/h2-5,8-17,35H,6-7,18-25H2,1H3.
What are the key properties of N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-amine?
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-amine has a molecular weight of 511.69 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 175567982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).