N-[1-(1-adamantyl)ethyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide

C27H38N2O2 — CID 108509001

IUPACN-[1-(1-adamantyl)ethyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
SMILESCCC(NC(=O)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)CCCC2
InChIInChI=1S/C27H38N2O2/c1-3-24(23-9-8-21-6-4-5-7-22(21)13-23)29-26(31)25(30)28-17(2)27-14-18-10-19(15-27)12-20(11-18)16-27/h8-9,13,17-20,24H,3-7,10-12,14-16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyALFCMWYQJAVMDV-UHFFFAOYSA-N
MW422.61 g/mol
LogP4.85
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide

N-[1-(1-adamantyl)ethyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide (PubChem CID 108509001) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
PubChem CID108509001
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC NameN-[1-(1-adamantyl)ethyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
SMILESCCC(NC(=O)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)CCCC2
InChIInChI=1S/C27H38N2O2/c1-3-24(23-9-8-21-6-4-5-7-22(21)13-23)29-26(31)25(30)28-17(2)27-14-18-10-19(15-27)12-20(11-18)16-27/h8-9,13,17-20,24H,3-7,10-12,14-16H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyALFCMWYQJAVMDV-UHFFFAOYSA-N
XLogP4.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]propanamide
CID 127117899
N-(pyridin-2-ylmethyl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
CID 108510725
N-(2,4-dimethylphenyl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
CID 108510706
N-(2,4-dichlorophenyl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
CID 108502741
N-(2-carbamoylphenyl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
CID 108510820
N-(2-tert-butylphenyl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
CID 108510829
2-(2-ethylpiperidin-1-yl)-2-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]acetamide
CID 108510763
N-(2-ethyl-6-methylphenyl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
CID 108510687
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
CID 108510709
N-(3,4-diethoxyphenyl)-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide
CID 108510735
1-phenyl-3-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea
CID 99975074
1-phenyl-3-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]urea
CID 99975075

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide (CID 108509001) is N-[1-(1-adamantyl)ethyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide is CCC(NC(=O)C(=O)NC(C)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)CCCC2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide?
The InChIKey is ALFCMWYQJAVMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-3-24(23-9-8-21-6-4-5-7-22(21)13-23)29-26(31)25(30)28-17(2)27-14-18-10-19(15-27)12-20(11-18)16-27/h8-9,13,17-20,24H,3-7,10-12,14-16H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N-[1-(1-adamantyl)ethyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide?
N-[1-(1-adamantyl)ethyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide has a molecular weight of 422.61 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-N'-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]oxamide is sourced from PubChem (CID 108509001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).