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

C33H43N3O4 — CID 157151232

IUPAC[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid
SMILESO=C(c1cccc2ccccc12)N1CCN(CCc2ccc(OCCCN3CCCCCC3)cc2)CC1.O=CO
InChIInChI=1S/C32H41N3O2.CH2O2/c36-32(31-12-7-10-28-9-3-4-11-30(28)31)35-24-22-34(23-25-35)21-17-27-13-15-29(16-14-27)37-26-8-20-33-18-5-1-2-6-19-33;2-1-3/h3-4,7,9-16H,1-2,5-6,8,17-26H2;1H,(H,2,3)
InChIKeyALGVIVMUYMLWCF-UHFFFAOYSA-N
MW545.72 g/mol
LogP5.19
Rot. Bonds9

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

[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid (PubChem CID 157151232) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is [4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid.

Molecular Properties

Compound Name[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid
PubChem CID157151232
Molecular FormulaC33H43N3O4
Molecular Weight545.72 g/mol
Exact Mass545.33
IUPAC Name[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid
SMILESO=C(c1cccc2ccccc12)N1CCN(CCc2ccc(OCCCN3CCCCCC3)cc2)CC1.O=CO
InChIInChI=1S/C32H41N3O2.CH2O2/c36-32(31-12-7-10-28-9-3-4-11-30(28)31)35-24-22-34(23-25-35)21-17-27-13-15-29(16-14-27)37-26-8-20-33-18-5-1-2-6-19-33;2-1-3/h3-4,7,9-16H,1-2,5-6,8,17-26H2;1H,(H,2,3)
InChIKeyALGVIVMUYMLWCF-UHFFFAOYSA-N
XLogP5.19
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 55.19
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-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid
CID 157153700
1-(1-naphthalen-1-ylethenyl)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]piperazine
CID 142884778
[4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazin-1-yl]-quinolin-4-ylmethanone
CID 59250163
1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535864
3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid;formic acid
CID 25177968
1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
CID 73346061
ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
CID 67547983
ethyl 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]prop-2-enoate
CID 90691871
3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]-2-methoxycarbonylprop-2-enoic acid
CID 68930206
6-[4-(3-piperidin-1-ylpropoxy)phenyl]hexanoic acid
CID 142626546
(2-hydroxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 31281275
2-[4-(3-piperidin-1-ylpropoxy)phenyl]ethylcarbamic acid
CID 166791828

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid?
The IUPAC name of [4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid (CID 157151232) is [4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid.
What is the SMILES notation for [4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid?
The canonical SMILES for [4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid is O=C(c1cccc2ccccc12)N1CCN(CCc2ccc(OCCCN3CCCCCC3)cc2)CC1.O=CO.
What is the InChIKey of [4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid?
The InChIKey is ALGVIVMUYMLWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O2.CH2O2/c36-32(31-12-7-10-28-9-3-4-11-30(28)31)35-24-22-34(23-25-35)21-17-27-13-15-29(16-14-27)37-26-8-20-33-18-5-1-2-6-19-33;2-1-3/h3-4,7,9-16H,1-2,5-6,8,17-26H2;1H,(H,2,3).
What are the key properties of [4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid?
[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid has a molecular weight of 545.72 g/mol, XLogP of 5.19, 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-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid is sourced from PubChem (CID 157151232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).