[4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid

C34H45N3O4 — CID 157153700

IUPAC[4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid
SMILESCC1(C)CCCN(CCCOc2ccc(CCN3CCN(C(=O)c4cccc5ccccc45)CC3)cc2)C1.O=CO
InChIInChI=1S/C33H43N3O2.CH2O2/c1-33(2)17-6-18-35(26-33)19-7-25-38-29-14-12-27(13-15-29)16-20-34-21-23-36(24-22-34)32(37)31-11-5-9-28-8-3-4-10-30(28)31;2-1-3/h3-5,8-15H,6-7,16-26H2,1-2H3;1H,(H,2,3)
InChIKeyALODETDXJWCWMP-UHFFFAOYSA-N
MW559.75 g/mol
LogP5.43
Rot. Bonds9

About [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid

[4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid (PubChem CID 157153700) has the molecular formula C34H45N3O4 and a molecular weight of 559.75 g/mol. Its IUPAC name is [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid.

Molecular Properties

Compound Name[4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid
PubChem CID157153700
Molecular FormulaC34H45N3O4
Molecular Weight559.75 g/mol
Exact Mass559.34
IUPAC Name[4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid
SMILESCC1(C)CCCN(CCCOc2ccc(CCN3CCN(C(=O)c4cccc5ccccc45)CC3)cc2)C1.O=CO
InChIInChI=1S/C33H43N3O2.CH2O2/c1-33(2)17-6-18-35(26-33)19-7-25-38-29-14-12-27(13-15-29)16-20-34-21-23-36(24-22-34)32(37)31-11-5-9-28-8-3-4-10-30(28)31;2-1-3/h3-5,8-15H,6-7,16-26H2,1-2H3;1H,(H,2,3)
InChIKeyALODETDXJWCWMP-UHFFFAOYSA-N
XLogP5.43
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid
CID 157151232
1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine
CID 142884778
[4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperidin-1-yl]-(4-propylnaphthalen-1-yl)methanone
CID 68533391
1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535864
(2-hydroxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 31281275
1-[1-(2,3-dimethylphenyl)ethenyl]-4-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]piperazine
CID 142884634
3,3-dimethyl-1-[3-[4-(4-methylphenyl)phenoxy]propyl]piperidine
CID 91162955
[4-(2-phenoxyethyl)piperazin-1-yl]-quinolin-5-ylmethanone
CID 17455550
[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-quinolin-4-ylmethanone
CID 59250163
(5-methylfuran-2-yl)-[4-(3-naphthalen-2-yloxypropyl)piperazin-1-yl]methanone
CID 86885930
3-methyl-1-(3-naphthalen-2-yloxypropyl)piperidin-3-ol
CID 146124310
2-(4-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 1074741

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid?
The IUPAC name of [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid (CID 157153700) is [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid.
What is the SMILES notation for [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid?
The canonical SMILES for [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid is CC1(C)CCCN(CCCOc2ccc(CCN3CCN(C(=O)c4cccc5ccccc45)CC3)cc2)C1.O=CO.
What is the InChIKey of [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid?
The InChIKey is ALODETDXJWCWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O2.CH2O2/c1-33(2)17-6-18-35(26-33)19-7-25-38-29-14-12-27(13-15-29)16-20-34-21-23-36(24-22-34)32(37)31-11-5-9-28-8-3-4-10-30(28)31;2-1-3/h3-5,8-15H,6-7,16-26H2,1-2H3;1H,(H,2,3).
What are the key properties of [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid?
[4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid has a molecular weight of 559.75 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid is sourced from PubChem (CID 157153700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).