N'-[3-(4a,5,6,8a-tetrahydronaphthalen-1-yl)propyl]butanediamide

C17H24N2O2 — CID 70834107

IUPACN'-[3-(4a,5,6,8a-tetrahydronaphthalen-1-yl)propyl]butanediamide
SMILESNC(=O)CCC(=O)NCCCC1=CC=CC2CCC=CC12
InChIInChI=1S/C17H24N2O2/c18-16(20)10-11-17(21)19-12-4-8-14-7-3-6-13-5-1-2-9-15(13)14/h2-3,6-7,9,13,15H,1,4-5,8,10-12H2,(H2,18,20)(H,19,21)
InChIKeyOJGSPIBTRTYAGB-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.23
Rot. Bonds7

About N'-[3-(4a,5,6,8a-tetrahydronaphthalen-1-yl)propyl]butanediamide

N'-[3-(4a,5,6,8a-tetrahydronaphthalen-1-yl)propyl]butanediamide (PubChem CID 70834107) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is N'-[3-(4a,5,6,8a-tetrahydronaphthalen-1-yl)propyl]butanediamide.

Molecular Properties

Compound NameN'-[3-(4a,5,6,8a-tetrahydronaphthalen-1-yl)propyl]butanediamide
PubChem CID70834107
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC NameN'-[3-(4a,5,6,8a-tetrahydronaphthalen-1-yl)propyl]butanediamide
SMILESNC(=O)CCC(=O)NCCCC1=CC=CC2CCC=CC12
InChIInChI=1S/C17H24N2O2/c18-16(20)10-11-17(21)19-12-4-8-14-7-3-6-13-5-1-2-9-15(13)14/h2-3,6-7,9,13,15H,1,4-5,8,10-12H2,(H2,18,20)(H,19,21)
InChIKeyOJGSPIBTRTYAGB-UHFFFAOYSA-N
XLogP2.23
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(4a,5,6,8a-tetrahydronaphthalen-1-yl)propyl]butanediamide?
The IUPAC name of N'-[3-(4a,5,6,8a-tetrahydronaphthalen-1-yl)propyl]butanediamide (CID 70834107) is N'-[3-(4a,5,6,8a-tetrahydronaphthalen-1-yl)propyl]butanediamide.
What is the SMILES notation for N'-[3-(4a,5,6,8a-tetrahydronaphthalen-1-yl)propyl]butanediamide?
The canonical SMILES for N'-[3-(4a,5,6,8a-tetrahydronaphthalen-1-yl)propyl]butanediamide is NC(=O)CCC(=O)NCCCC1=CC=CC2CCC=CC12.
What is the InChIKey of N'-[3-(4a,5,6,8a-tetrahydronaphthalen-1-yl)propyl]butanediamide?
The InChIKey is OJGSPIBTRTYAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c18-16(20)10-11-17(21)19-12-4-8-14-7-3-6-13-5-1-2-9-15(13)14/h2-3,6-7,9,13,15H,1,4-5,8,10-12H2,(H2,18,20)(H,19,21).
What are the key properties of N'-[3-(4a,5,6,8a-tetrahydronaphthalen-1-yl)propyl]butanediamide?
N'-[3-(4a,5,6,8a-tetrahydronaphthalen-1-yl)propyl]butanediamide has a molecular weight of 288.39 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4a,5,6,8a-tetrahydronaphthalen-1-yl)propyl]butanediamide is sourced from PubChem (CID 70834107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).