N-[4-[(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl]adamantane-1-carboxamide

C29H44N2O2 — CID 54427872

IUPACN-[4-[(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl]adamantane-1-carboxamide
SMILESCCOc1cccc2c1CC(NC(CC)CCCNC(=O)C13CC4CC(CC(C4)C1)C3)CC2
InChIInChI=1S/C29H44N2O2/c1-3-24(31-25-11-10-23-7-5-9-27(33-4-2)26(23)16-25)8-6-12-30-28(32)29-17-20-13-21(18-29)15-22(14-20)19-29/h5,7,9,20-22,24-25,31H,3-4,6,8,10-19H2,1-2H3,(H,30,32)
InChIKeyWFKBTGHTRCSTDB-UHFFFAOYSA-N
MW452.68 g/mol
LogP5.42
Rot. Bonds10

About N-[4-[(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl]adamantane-1-carboxamide

N-[4-[(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl]adamantane-1-carboxamide (PubChem CID 54427872) has the molecular formula C29H44N2O2 and a molecular weight of 452.68 g/mol. Its IUPAC name is N-[4-[(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl]adamantane-1-carboxamide
PubChem CID54427872
Molecular FormulaC29H44N2O2
Molecular Weight452.68 g/mol
Exact Mass452.34
IUPAC NameN-[4-[(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl]adamantane-1-carboxamide
SMILESCCOc1cccc2c1CC(NC(CC)CCCNC(=O)C13CC4CC(CC(C4)C1)C3)CC2
InChIInChI=1S/C29H44N2O2/c1-3-24(31-25-11-10-23-7-5-9-27(33-4-2)26(23)16-25)8-6-12-30-28(32)29-17-20-13-21(18-29)15-22(14-20)19-29/h5,7,9,20-22,24-25,31H,3-4,6,8,10-19H2,1-2H3,(H,30,32)
InChIKeyWFKBTGHTRCSTDB-UHFFFAOYSA-N
XLogP5.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 55.42
H-Bond Donors ≤ 52
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-[(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl]adamantane-1-carboxamide (CID 54427872) is N-[4-[(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl]adamantane-1-carboxamide is CCOc1cccc2c1CC(NC(CC)CCCNC(=O)C13CC4CC(CC(C4)C1)C3)CC2.
What is the InChIKey of N-[4-[(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl]adamantane-1-carboxamide?
The InChIKey is WFKBTGHTRCSTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O2/c1-3-24(31-25-11-10-23-7-5-9-27(33-4-2)26(23)16-25)8-6-12-30-28(32)29-17-20-13-21(18-29)15-22(14-20)19-29/h5,7,9,20-22,24-25,31H,3-4,6,8,10-19H2,1-2H3,(H,30,32).
What are the key properties of N-[4-[(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl]adamantane-1-carboxamide?
N-[4-[(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl]adamantane-1-carboxamide has a molecular weight of 452.68 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(8-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]hexyl]adamantane-1-carboxamide is sourced from PubChem (CID 54427872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).