N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide

C25H32N4O2 — CID 10223921

IUPACN-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide
SMILESCC(C)CC(OCc1ccccc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N
InChIInChI=1S/C25H32N4O2/c1-19(2)17-24(25(30)28-12-11-26)31-18-21-5-3-4-6-23(21)20-7-9-22(10-8-20)29-15-13-27-14-16-29/h3-10,19,24,27H,12-18H2,1-2H3,(H,28,30)
InChIKeyYKYZMQMNTSJYNE-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.33
Rot. Bonds9

About N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide

N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide (PubChem CID 10223921) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide
PubChem CID10223921
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC NameN-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide
SMILESCC(C)CC(OCc1ccccc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N
InChIInChI=1S/C25H32N4O2/c1-19(2)17-24(25(30)28-12-11-26)31-18-21-5-3-4-6-23(21)20-7-9-22(10-8-20)29-15-13-27-14-16-29/h3-10,19,24,27H,12-18H2,1-2H3,(H,28,30)
InChIKeyYKYZMQMNTSJYNE-UHFFFAOYSA-N
XLogP3.33
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

4-[3-(ethoxymethyl)anilino]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 89723498
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N'-(4-methylphenyl)oxamide
CID 2908235
N-(4-methylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 3145055
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 25162333
(2S)-2-methoxy-2-phenyl-N-(4-pyrrolidin-3-ylphenyl)acetamide
CID 67240244
N-(3,4-dimethylphenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 2967781
3-{1-[methoxy(phenyl)acetyl]-4-piperidinyl}-N-phenylpropanamide
CID 24790612
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 25162174
(2R)-2-methoxy-2-phenyl-N-(4-pyrrolidin-3-ylphenyl)acetamide
CID 67240693
N1-(3-fluoro-4-methylphenyl)-N2-(2-(2-phenylmorpholino)ethyl)oxalamide
CID 16892975
N1-(2-(2-phenylmorpholino)ethyl)-N2-(4-(trifluoromethyl)phenyl)oxalamide
CID 16892976
N1-(4-fluorophenyl)-N2-(4-(2-phenylmorpholino)butyl)oxalamide
CID 16893141

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide (CID 10223921) is N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide is CC(C)CC(OCc1ccccc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide?
The InChIKey is YKYZMQMNTSJYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-19(2)17-24(25(30)28-12-11-26)31-18-21-5-3-4-6-23(21)20-7-9-22(10-8-20)29-15-13-27-14-16-29/h3-10,19,24,27H,12-18H2,1-2H3,(H,28,30).
What are the key properties of N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide?
N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide has a molecular weight of 420.56 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide is sourced from PubChem (CID 10223921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).