N-(cyanomethyl)-4-methyl-2-[3-(4-piperazin-1-ylphenyl)phenyl]pentanamide

C24H30N4O — CID 10200425

IUPACN-(cyanomethyl)-4-methyl-2-[3-(4-piperazin-1-ylphenyl)phenyl]pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1
InChIInChI=1S/C24H30N4O/c1-18(2)16-23(24(29)27-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)28-14-12-26-13-15-28/h3-9,17-18,23,26H,11-16H2,1-2H3,(H,27,29)
InChIKeyAQPCFTUFFUSBNZ-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.53
Rot. Bonds7

About N-(cyanomethyl)-4-methyl-2-[3-(4-piperazin-1-ylphenyl)phenyl]pentanamide

N-(cyanomethyl)-4-methyl-2-[3-(4-piperazin-1-ylphenyl)phenyl]pentanamide (PubChem CID 10200425) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-[3-(4-piperazin-1-ylphenyl)phenyl]pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-[3-(4-piperazin-1-ylphenyl)phenyl]pentanamide
PubChem CID10200425
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC NameN-(cyanomethyl)-4-methyl-2-[3-(4-piperazin-1-ylphenyl)phenyl]pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1
InChIInChI=1S/C24H30N4O/c1-18(2)16-23(24(29)27-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)28-14-12-26-13-15-28/h3-9,17-18,23,26H,11-16H2,1-2H3,(H,27,29)
InChIKeyAQPCFTUFFUSBNZ-UHFFFAOYSA-N
XLogP3.53
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-[3-(4-piperazin-1-ylphenyl)phenyl]pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-[3-(4-piperazin-1-ylphenyl)phenyl]pentanamide (CID 10200425) is N-(cyanomethyl)-4-methyl-2-[3-(4-piperazin-1-ylphenyl)phenyl]pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-[3-(4-piperazin-1-ylphenyl)phenyl]pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-[3-(4-piperazin-1-ylphenyl)phenyl]pentanamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-[3-(4-piperazin-1-ylphenyl)phenyl]pentanamide?
The InChIKey is AQPCFTUFFUSBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c1-18(2)16-23(24(29)27-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)28-14-12-26-13-15-28/h3-9,17-18,23,26H,11-16H2,1-2H3,(H,27,29).
What are the key properties of N-(cyanomethyl)-4-methyl-2-[3-(4-piperazin-1-ylphenyl)phenyl]pentanamide?
N-(cyanomethyl)-4-methyl-2-[3-(4-piperazin-1-ylphenyl)phenyl]pentanamide has a molecular weight of 390.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-[3-(4-piperazin-1-ylphenyl)phenyl]pentanamide is sourced from PubChem (CID 10200425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).