N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide

C29H39N3O — CID 15050923

IUPACN-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H39N3O/c33-28(29-19-22-16-23(20-29)18-24(17-22)21-29)30-10-3-4-11-31-12-14-32(15-13-31)27-9-5-7-25-6-1-2-8-26(25)27/h1-2,5-9,22-24H,3-4,10-21H2,(H,30,33)
InChIKeySDFJEQNUYLCLFY-UHFFFAOYSA-N
MW445.65 g/mol
LogP5.07
Rot. Bonds7

About N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide

N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide (PubChem CID 15050923) has the molecular formula C29H39N3O and a molecular weight of 445.65 g/mol. Its IUPAC name is N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide
PubChem CID15050923
Molecular FormulaC29H39N3O
Molecular Weight445.65 g/mol
Exact Mass445.31
IUPAC NameN-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H39N3O/c33-28(29-19-22-16-23(20-29)18-24(17-22)21-29)30-10-3-4-11-31-12-14-32(15-13-31)27-9-5-7-25-6-1-2-8-26(25)27/h1-2,5-9,22-24H,3-4,10-21H2,(H,30,33)
InChIKeySDFJEQNUYLCLFY-UHFFFAOYSA-N
XLogP5.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide (CID 15050923) is N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide is O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide?
The InChIKey is SDFJEQNUYLCLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O/c33-28(29-19-22-16-23(20-29)18-24(17-22)21-29)30-10-3-4-11-31-12-14-32(15-13-31)27-9-5-7-25-6-1-2-8-26(25)27/h1-2,5-9,22-24H,3-4,10-21H2,(H,30,33).
What are the key properties of N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide?
N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide has a molecular weight of 445.65 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]adamantane-1-carboxamide is sourced from PubChem (CID 15050923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).