2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-carbamoylpropanamide

C12H16BrN3O2 — CID 81360131

IUPAC2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-carbamoylpropanamide
SMILESCC(N[C@@H](C)c1ccc(Br)cc1)C(=O)NC(N)=O
InChIInChI=1S/C12H16BrN3O2/c1-7(9-3-5-10(13)6-4-9)15-8(2)11(17)16-12(14)18/h3-8,15H,1-2H3,(H3,14,16,17,18)/t7-,8?/m0/s1
InChIKeyZNQCMIDFYJDKRH-JAMMHHFISA-N
MW314.18 g/mol
LogP1.68
Rot. Bonds4

About 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-carbamoylpropanamide

2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-carbamoylpropanamide (PubChem CID 81360131) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-carbamoylpropanamide.

Molecular Properties

Compound Name2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-carbamoylpropanamide
PubChem CID81360131
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-carbamoylpropanamide
SMILESCC(N[C@@H](C)c1ccc(Br)cc1)C(=O)NC(N)=O
InChIInChI=1S/C12H16BrN3O2/c1-7(9-3-5-10(13)6-4-9)15-8(2)11(17)16-12(14)18/h3-8,15H,1-2H3,(H3,14,16,17,18)/t7-,8?/m0/s1
InChIKeyZNQCMIDFYJDKRH-JAMMHHFISA-N
XLogP1.68
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-carbamoyl-2-[1-(4-methylphenyl)ethylamino]propanamide
CID 47320879
2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-N-(methylcarbamoyl)propanamide
CID 81359398
(2R)-2-[1-(4-bromophenyl)ethylamino]-N-methylpropanamide
CID 103740453
2-[1-(4-bromophenyl)ethylamino]-N-propan-2-ylpropanamide
CID 60654137
2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-tert-butylpropanamide
CID 81360045
2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-ethylpropanamide
CID 81360050
2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-N-(2-methylpropyl)propanamide
CID 81359950
2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-N-phenylpropanamide
CID 81357170
(2S)-N-carbamoyl-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanamide
CID 8859207
(2R)-N-carbamoyl-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanamide
CID 8859233
tert-butyl 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoate
CID 81358939
2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-N-(2-methoxyethyl)propanamide
CID 81359885

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-carbamoylpropanamide?
The IUPAC name of 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-carbamoylpropanamide (CID 81360131) is 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-carbamoylpropanamide.
What is the SMILES notation for 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-carbamoylpropanamide?
The canonical SMILES for 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-carbamoylpropanamide is CC(N[C@@H](C)c1ccc(Br)cc1)C(=O)NC(N)=O.
What is the InChIKey of 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-carbamoylpropanamide?
The InChIKey is ZNQCMIDFYJDKRH-JAMMHHFISA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-7(9-3-5-10(13)6-4-9)15-8(2)11(17)16-12(14)18/h3-8,15H,1-2H3,(H3,14,16,17,18)/t7-,8?/m0/s1.
What are the key properties of 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-carbamoylpropanamide?
2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-carbamoylpropanamide has a molecular weight of 314.18 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-carbamoylpropanamide is sourced from PubChem (CID 81360131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).