2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide

C14H24BrN3O2 — CID 60949087

IUPAC2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide
SMILESCC(C)C(Br)C(=O)N(CCC#N)CCN1CCOCC1
InChIInChI=1S/C14H24BrN3O2/c1-12(2)13(15)14(19)18(5-3-4-16)7-6-17-8-10-20-11-9-17/h12-13H,3,5-11H2,1-2H3
InChIKeyQPXHTQIBFYMURT-UHFFFAOYSA-N
MW346.27 g/mol
LogP1.48
Rot. Bonds7

About 2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide

2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide (PubChem CID 60949087) has the molecular formula C14H24BrN3O2 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide.

Molecular Properties

Compound Name2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide
PubChem CID60949087
Molecular FormulaC14H24BrN3O2
Molecular Weight346.27 g/mol
Exact Mass345.11
IUPAC Name2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide
SMILESCC(C)C(Br)C(=O)N(CCC#N)CCN1CCOCC1
InChIInChI=1S/C14H24BrN3O2/c1-12(2)13(15)14(19)18(5-3-4-16)7-6-17-8-10-20-11-9-17/h12-13H,3,5-11H2,1-2H3
InChIKeyQPXHTQIBFYMURT-UHFFFAOYSA-N
XLogP1.48
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2-cyanoethyl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide
CID 62726448
2-[2-cyanoethyl(2-morpholin-4-ylethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60952404
5-chloro-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)pentanamide
CID 60949224
N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
CID 78799295
N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-4-nitrobenzamide
CID 78799293
3,5-dichloro-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 60520123
4-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide
CID 60954321
2-(3-bromophenoxy)-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 86978269
N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 78799313
N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-2-naphthalen-1-ylacetamide
CID 60520082
5-chloro-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 134014764
2,4-dichloro-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 60520270

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide?
The IUPAC name of 2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide (CID 60949087) is 2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide.
What is the SMILES notation for 2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide?
The canonical SMILES for 2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide is CC(C)C(Br)C(=O)N(CCC#N)CCN1CCOCC1.
What is the InChIKey of 2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide?
The InChIKey is QPXHTQIBFYMURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O2/c1-12(2)13(15)14(19)18(5-3-4-16)7-6-17-8-10-20-11-9-17/h12-13H,3,5-11H2,1-2H3.
What are the key properties of 2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide?
2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide has a molecular weight of 346.27 g/mol, XLogP of 1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide is sourced from PubChem (CID 60949087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).