3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide

C16H25BrN2O2 — CID 102603733

IUPAC3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide
SMILESCCCNC(=O)CNC(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C16H25BrN2O2/c1-2-3-18-13(20)9-19-14(21)15-5-11-4-12(6-15)8-16(17,7-11)10-15/h11-12H,2-10H2,1H3,(H,18,20)(H,19,21)
InChIKeyHBIZLYIOBKIFQU-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.36
Rot. Bonds5

About 3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide

3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide (PubChem CID 102603733) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide
PubChem CID102603733
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Name3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide
SMILESCCCNC(=O)CNC(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C16H25BrN2O2/c1-2-3-18-13(20)9-19-14(21)15-5-11-4-12(6-15)8-16(17,7-11)10-15/h11-12H,2-10H2,1H3,(H,18,20)(H,19,21)
InChIKeyHBIZLYIOBKIFQU-UHFFFAOYSA-N
XLogP2.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide
CID 98385845
3-bromo-N',N'-dimethyladamantane-1-carbohydrazide
CID 5120362
(5R,7R)-3-bromo-N-[2-(4-hydroxyphenyl)ethyl]adamantane-1-carboxamide
CID 98471165
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
(5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide
CID 7732542
(5R,7R)-3-chloro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]adamantane-1-carboxamide
CID 98405450
(5S,7R)-3-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 7718666
(5S,7S)-3-chloro-N-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]adamantane-1-carboxamide
CID 23350801
(5R,7R)-3-bromo-N-[2-[(6-methylpyridazin-3-yl)amino]ethyl]adamantane-1-carboxamide
CID 99803798
3-bromo-N-[(3-methylthiophen-2-yl)methyl]adamantane-1-carboxamide
CID 134056530
N-[2-(ethylamino)-2-oxoethyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 55368467
3-bromo-N-[2-(2-fluorophenyl)ethyl]adamantane-1-carboxamide
CID 102603623

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide?
The IUPAC name of 3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide (CID 102603733) is 3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide?
The canonical SMILES for 3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide is CCCNC(=O)CNC(=O)C12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide?
The InChIKey is HBIZLYIOBKIFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-2-3-18-13(20)9-19-14(21)15-5-11-4-12(6-15)8-16(17,7-11)10-15/h11-12H,2-10H2,1H3,(H,18,20)(H,19,21).
What are the key properties of 3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide?
3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide has a molecular weight of 357.29 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-oxo-2-(propylamino)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 102603733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).