3-chloro-N-(2-cyanoethyl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide

C13H22ClN3O2 — CID 62726448

IUPAC3-chloro-N-(2-cyanoethyl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide
SMILESCC(CCl)C(=O)N(CCC#N)CCN1CCOCC1
InChIInChI=1S/C13H22ClN3O2/c1-12(11-14)13(18)17(4-2-3-15)6-5-16-7-9-19-10-8-16/h12H,2,4-11H2,1H3
InChIKeyNLXIQQDXQFKPJX-UHFFFAOYSA-N
MW287.79 g/mol
LogP0.94
Rot. Bonds7

About 3-chloro-N-(2-cyanoethyl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide

3-chloro-N-(2-cyanoethyl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 62726448) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 3-chloro-N-(2-cyanoethyl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyanoethyl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID62726448
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name3-chloro-N-(2-cyanoethyl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide
SMILESCC(CCl)C(=O)N(CCC#N)CCN1CCOCC1
InChIInChI=1S/C13H22ClN3O2/c1-12(11-14)13(18)17(4-2-3-15)6-5-16-7-9-19-10-8-16/h12H,2,4-11H2,1H3
InChIKeyNLXIQQDXQFKPJX-UHFFFAOYSA-N
XLogP0.94
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 50.94
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

2-bromo-N-(2-cyanoethyl)-3-methyl-N-(2-morpholin-4-ylethyl)butanamide
CID 60949087
5-chloro-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)pentanamide
CID 60949224
3,5-dichloro-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 60520123
2-[2-cyanoethyl(2-morpholin-4-ylethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60952404
N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 78799313
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
N,N-bis(2-cyanoethyl)-2-methylbutanamide
CID 4627836
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
N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-2-naphthalen-1-ylacetamide
CID 60520082
4-bromo-N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide
CID 60954321

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyanoethyl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of 3-chloro-N-(2-cyanoethyl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide (CID 62726448) is 3-chloro-N-(2-cyanoethyl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for 3-chloro-N-(2-cyanoethyl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for 3-chloro-N-(2-cyanoethyl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide is CC(CCl)C(=O)N(CCC#N)CCN1CCOCC1.
What is the InChIKey of 3-chloro-N-(2-cyanoethyl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is NLXIQQDXQFKPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-12(11-14)13(18)17(4-2-3-15)6-5-16-7-9-19-10-8-16/h12H,2,4-11H2,1H3.
What are the key properties of 3-chloro-N-(2-cyanoethyl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide?
3-chloro-N-(2-cyanoethyl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 287.79 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyanoethyl)-2-methyl-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 62726448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).