N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine

C33H38FN3O2 — CID 175567950

IUPACN-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine
SMILESCOc1cccc(N2CCN(CCCCNCc3c(OCc4ccc(F)cc4)ccc4ccccc34)CC2)c1
InChIInChI=1S/C33H38FN3O2/c1-38-30-9-6-8-29(23-30)37-21-19-36(20-22-37)18-5-4-17-35-24-32-31-10-3-2-7-27(31)13-16-33(32)39-25-26-11-14-28(34)15-12-26/h2-3,6-16,23,35H,4-5,17-22,24-25H2,1H3
InChIKeyABGCNNMWCCFTCE-UHFFFAOYSA-N
MW527.68 g/mol
LogP6.26
Rot. Bonds12

About N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine

N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine (PubChem CID 175567950) has the molecular formula C33H38FN3O2 and a molecular weight of 527.68 g/mol. Its IUPAC name is N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine
PubChem CID175567950
Molecular FormulaC33H38FN3O2
Molecular Weight527.68 g/mol
Exact Mass527.29
IUPAC NameN-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine
SMILESCOc1cccc(N2CCN(CCCCNCc3c(OCc4ccc(F)cc4)ccc4ccccc34)CC2)c1
InChIInChI=1S/C33H38FN3O2/c1-38-30-9-6-8-29(23-30)37-21-19-36(20-22-37)18-5-4-17-35-24-32-31-10-3-2-7-27(31)13-16-33(32)39-25-26-11-14-28(34)15-12-26/h2-3,6-16,23,35H,4-5,17-22,24-25H2,1H3
InChIKeyABGCNNMWCCFTCE-UHFFFAOYSA-N
XLogP6.26
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.68
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine?
The IUPAC name of N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine (CID 175567950) is N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine.
What is the SMILES notation for N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine?
The canonical SMILES for N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine is COc1cccc(N2CCN(CCCCNCc3c(OCc4ccc(F)cc4)ccc4ccccc34)CC2)c1.
What is the InChIKey of N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine?
The InChIKey is ABGCNNMWCCFTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O2/c1-38-30-9-6-8-29(23-30)37-21-19-36(20-22-37)18-5-4-17-35-24-32-31-10-3-2-7-27(31)13-16-33(32)39-25-26-11-14-28(34)15-12-26/h2-3,6-16,23,35H,4-5,17-22,24-25H2,1H3.
What are the key properties of N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine?
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine has a molecular weight of 527.68 g/mol, XLogP of 6.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 175567950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).