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

C26H33N5O3 — CID 55464288

IUPAC2-[[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1C
InChIInChI=1S/C26H33N5O3/c1-20-5-8-24(17-21(20)2)31(12-4-11-27)26(33)19-29(3)18-25(32)28-22-6-9-23(10-7-22)30-13-15-34-16-14-30/h5-10,17H,4,12-16,18-19H2,1-3H3,(H,28,32)
InChIKeyWMGXPZRUSBPMQL-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.96
Rot. Bonds9

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

2-[[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 55464288) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID55464288
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name2-[[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1C
InChIInChI=1S/C26H33N5O3/c1-20-5-8-24(17-21(20)2)31(12-4-11-27)26(33)19-29(3)18-25(32)28-22-6-9-23(10-7-22)30-13-15-34-16-14-30/h5-10,17H,4,12-16,18-19H2,1-3H3,(H,28,32)
InChIKeyWMGXPZRUSBPMQL-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)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354506
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
2-[(2,5-dimethylphenyl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592750
N-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide
CID 55439455
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetamide
CID 8592798
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100517491
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-[[2-(2,5-dimethylphenoxy)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 7551228
2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 27243399

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 55464288) is 2-[[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is Cc1ccc(N(CCC#N)C(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1C.
What is the InChIKey of 2-[[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is WMGXPZRUSBPMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-20-5-8-24(17-21(20)2)31(12-4-11-27)26(33)19-29(3)18-25(32)28-22-6-9-23(10-7-22)30-13-15-34-16-14-30/h5-10,17H,4,12-16,18-19H2,1-3H3,(H,28,32).
What are the key properties of 2-[[2-[N-(2-cyanoethyl)-3,4-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[2-[N-(2-cyanoethyl)-3,4-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)-3,4-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 55464288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).