2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

C26H33N5O3 — CID 55354506

IUPAC2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C26H33N5O3/c1-20-15-21(2)17-24(16-20)31(10-4-9-27)26(33)19-29(3)18-25(32)28-22-5-7-23(8-6-22)30-11-13-34-14-12-30/h5-8,15-17H,4,10-14,18-19H2,1-3H3,(H,28,32)
InChIKeyLKCQQOPRFCNFGN-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.96
Rot. Bonds9

About 2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 55354506) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID55354506
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C26H33N5O3/c1-20-15-21(2)17-24(16-20)31(10-4-9-27)26(33)19-29(3)18-25(32)28-22-5-7-23(8-6-22)30-11-13-34-14-12-30/h5-8,15-17H,4,10-14,18-19H2,1-3H3,(H,28,32)
InChIKeyLKCQQOPRFCNFGN-UHFFFAOYSA-N
XLogP2.96
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464288
2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 27243399
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4818824
N-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide
CID 55439455
2-[(2,5-dimethylphenyl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592750
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetamide
CID 8592798
2-[methyl-[2-(4-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354340
2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464363
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 8592818
2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464279
2-(N-acetyl-3,5-dimethylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 113168582

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 55354506) is 2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is Cc1cc(C)cc(N(CCC#N)C(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of 2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is LKCQQOPRFCNFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-20-15-21(2)17-24(16-20)31(10-4-9-27)26(33)19-29(3)18-25(32)28-22-5-7-23(8-6-22)30-11-13-34-14-12-30/h5-8,15-17H,4,10-14,18-19H2,1-3H3,(H,28,32).
What are the key properties of 2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 463.58 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 55354506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).