N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide

C27H33N5O3 — CID 56515046

IUPACN-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1
InChIInChI=1S/C27H33N5O3/c1-21-8-6-9-22(2)27(21)29-24(33)20-30-16-18-31(19-17-30)25(34)12-13-26(35)32(15-7-14-28)23-10-4-3-5-11-23/h3-6,8-11H,7,12-13,15-20H2,1-2H3,(H,29,33)
InChIKeyIJIRTTXNBNGHFX-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.11
Rot. Bonds9

About N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide

N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide (PubChem CID 56515046) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
PubChem CID56515046
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC NameN-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1
InChIInChI=1S/C27H33N5O3/c1-21-8-6-9-22(2)27(21)29-24(33)20-30-16-18-31(19-17-30)25(34)12-13-26(35)32(15-7-14-28)23-10-4-3-5-11-23/h3-6,8-11H,7,12-13,15-20H2,1-2H3,(H,29,33)
InChIKeyIJIRTTXNBNGHFX-UHFFFAOYSA-N
XLogP3.11
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515812
N'-(2-cyanoethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N'-phenylbutanediamide
CID 56513603
N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide
CID 56505702
N-(2-cyanoethyl)-4-[4-(diethylsulfamoyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56516478
N-(2-cyanoethyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56574935
N-(2-cyanoethyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-4-oxo-N-phenylbutanamide
CID 56577984
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]acetamide
CID 17498739
2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 119952764
N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide
CID 56577959
4-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-cyanoethyl)-4-oxo-N-phenylbutanamide
CID 56505420
N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]butanamide
CID 56505180
N-(2-cyanoethyl)-4-[4-(3-nitrophenyl)piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56504524

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide?
The IUPAC name of N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide (CID 56515046) is N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide?
The canonical SMILES for N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1.
What is the InChIKey of N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide?
The InChIKey is IJIRTTXNBNGHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-21-8-6-9-22(2)27(21)29-24(33)20-30-16-18-31(19-17-30)25(34)12-13-26(35)32(15-7-14-28)23-10-4-3-5-11-23/h3-6,8-11H,7,12-13,15-20H2,1-2H3,(H,29,33).
What are the key properties of N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide?
N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide has a molecular weight of 475.59 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide is sourced from PubChem (CID 56515046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).