(2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide

C17H22BrN3O2 — CID 124569493

IUPAC(2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)CCC#N)N1CCO[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C17H22BrN3O2/c1-13(17(22)20(2)9-3-8-19)21-10-11-23-16(12-21)14-4-6-15(18)7-5-14/h4-7,13,16H,3,9-12H2,1-2H3/t13-,16-/m0/s1
InChIKeyRPWIWCKAKLRISB-BBRMVZONSA-N
MW380.29 g/mol
LogP2.58
Rot. Bonds5

About (2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide

(2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide (PubChem CID 124569493) has the molecular formula C17H22BrN3O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide
PubChem CID124569493
Molecular FormulaC17H22BrN3O2
Molecular Weight380.29 g/mol
Exact Mass379.09
IUPAC Name(2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)CCC#N)N1CCO[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C17H22BrN3O2/c1-13(17(22)20(2)9-3-8-19)21-10-11-23-16(12-21)14-4-6-15(18)7-5-14/h4-7,13,16H,3,9-12H2,1-2H3/t13-,16-/m0/s1
InChIKeyRPWIWCKAKLRISB-BBRMVZONSA-N
XLogP2.58
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 124831914
3-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 124573621
(2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]propanoic acid
CID 125130202
2-(4-bromophenyl)-4-propan-2-ylmorpholine
CID 82184636
N-(2-cyanoethyl)-N-methyl-2-(4-phenylpiperidin-1-yl)propanamide
CID 86921194
N-(2-cyanoethyl)-2-(4-hydroxypiperidin-1-yl)-N-methylpropanamide
CID 110880195
3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 94199655
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 86909810
2-[2-(3-bromophenyl)morpholin-4-yl]propanamide
CID 51102088
N-(2-cyanoethyl)-N-ethyl-2-[2-(4-fluorophenyl)morpholin-4-yl]acetamide
CID 119041162
(2S)-2-amino-1-[2-(4-bromophenyl)morpholin-4-yl]-4-methylpentan-1-one
CID 119747734
4-amino-1-[2-(4-bromophenyl)morpholin-4-yl]pentan-1-one;hydrochloride
CID 120561194

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide?
The IUPAC name of (2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide (CID 124569493) is (2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide is C[C@@H](C(=O)N(C)CCC#N)N1CCO[C@H](c2ccc(Br)cc2)C1.
What is the InChIKey of (2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide?
The InChIKey is RPWIWCKAKLRISB-BBRMVZONSA-N. The full InChI is InChI=1S/C17H22BrN3O2/c1-13(17(22)20(2)9-3-8-19)21-10-11-23-16(12-21)14-4-6-15(18)7-5-14/h4-7,13,16H,3,9-12H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of (2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide?
(2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide has a molecular weight of 380.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-(4-bromophenyl)morpholin-4-yl]-N-(2-cyanoethyl)-N-methylpropanamide is sourced from PubChem (CID 124569493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).