N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide

C20H24BrN3O3 — CID 55679115

IUPACN-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide
SMILESNC(=O)CNC(=O)c1cccc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c1
InChIInChI=1S/C20H24BrN3O3/c21-20-8-12-4-13(9-20)7-19(6-12,11-20)18(27)24-15-3-1-2-14(5-15)17(26)23-10-16(22)25/h1-3,5,12-13H,4,6-11H2,(H2,22,25)(H,23,26)(H,24,27)
InChIKeyGFZASPNRQVRZDE-UHFFFAOYSA-N
MW434.33 g/mol
LogP2.57
Rot. Bonds5

About N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide

N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide (PubChem CID 55679115) has the molecular formula C20H24BrN3O3 and a molecular weight of 434.33 g/mol. Its IUPAC name is N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide
PubChem CID55679115
Molecular FormulaC20H24BrN3O3
Molecular Weight434.33 g/mol
Exact Mass433.10
IUPAC NameN-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide
SMILESNC(=O)CNC(=O)c1cccc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c1
InChIInChI=1S/C20H24BrN3O3/c21-20-8-12-4-13(9-20)7-19(6-12,11-20)18(27)24-15-3-1-2-14(5-15)17(26)23-10-16(22)25/h1-3,5,12-13H,4,6-11H2,(H2,22,25)(H,23,26)(H,24,27)
InChIKeyGFZASPNRQVRZDE-UHFFFAOYSA-N
XLogP2.57
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 16550312
(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 98116279
N-[3-(ethylcarbamoyl)phenyl]-3-phenyladamantane-1-carboxamide
CID 52990873
3-[(1-aminocyclohexanecarbonyl)amino]-N-(2-amino-2-oxoethyl)benzamide
CID 119284430
3-acetamido-N-(2-amino-2-oxoethyl)benzamide
CID 47116875
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451
(5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 7330846
(5S,7S)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 98070297
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 54787348
N-[3-(propan-2-ylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 35109336

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide?
The IUPAC name of N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide (CID 55679115) is N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide.
What is the SMILES notation for N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide?
The canonical SMILES for N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide is NC(=O)CNC(=O)c1cccc(NC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c1.
What is the InChIKey of N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide?
The InChIKey is GFZASPNRQVRZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3/c21-20-8-12-4-13(9-20)7-19(6-12,11-20)18(27)24-15-3-1-2-14(5-15)17(26)23-10-16(22)25/h1-3,5,12-13H,4,6-11H2,(H2,22,25)(H,23,26)(H,24,27).
What are the key properties of N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide?
N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide has a molecular weight of 434.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide is sourced from PubChem (CID 55679115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).