4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide

C22H26N4O2 — CID 55445469

IUPAC4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(C)C(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C22H26N4O2/c1-17(22(28)26(15-7-14-23)20-8-5-4-6-9-20)25(3)16-18-10-12-19(13-11-18)21(27)24-2/h4-6,8-13,17H,7,15-16H2,1-3H3,(H,24,27)
InChIKeyBTFDFFPRUQKBLA-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.81
Rot. Bonds8

About 4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide

4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 55445469) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide
PubChem CID55445469
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(C)C(=O)N(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C22H26N4O2/c1-17(22(28)26(15-7-14-23)20-8-5-4-6-9-20)25(3)16-18-10-12-19(13-11-18)21(27)24-2/h4-6,8-13,17H,7,15-16H2,1-3H3,(H,24,27)
InChIKeyBTFDFFPRUQKBLA-UHFFFAOYSA-N
XLogP2.81
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
CID 107902898
2-chloro-N-(2-cyanoethyl)-N,2-diphenylacetamide
CID 43245519
N-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide
CID 78820379
N-(2-cyanoethyl)-2-[3-(hydroxymethyl)anilino]-N-phenylpropanamide
CID 110880289
4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide
CID 55412402
(2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid
CID 54991352
N-(2-cyanoethyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-phenylpropanamide
CID 55439455
N-methyl-4-[[methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]amino]methyl]benzamide
CID 9123829
4-[[benzenesulfonyl(methyl)amino]methyl]-N-methylbenzamide
CID 26541994
methyl-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl]-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123506
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
N-(2-cyanoethyl)-2-[(3,4-dichlorophenyl)methyl-methylamino]-N-methylpropanamide
CID 78826410

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide (CID 55445469) is 4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)C(C)C(=O)N(CCC#N)c2ccccc2)cc1.
What is the InChIKey of 4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is BTFDFFPRUQKBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-17(22(28)26(15-7-14-23)20-8-5-4-6-9-20)25(3)16-18-10-12-19(13-11-18)21(27)24-2/h4-6,8-13,17H,7,15-16H2,1-3H3,(H,24,27).
What are the key properties of 4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide?
4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 378.48 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 55445469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).