N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide

C24H30N4O — CID 10971179

IUPACN-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide
SMILESCCCC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C24H30N4O/c1-3-5-23(24(29)26-13-12-25)21-7-4-6-20(18-21)19-8-10-22(11-9-19)28-16-14-27(2)15-17-28/h4,6-11,18,23H,3,5,13-17H2,1-2H3,(H,26,29)
InChIKeyTUGOVYABBDCUDB-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.63
Rot. Bonds7

About N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide

N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide (PubChem CID 10971179) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide
PubChem CID10971179
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC NameN-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide
SMILESCCCC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C24H30N4O/c1-3-5-23(24(29)26-13-12-25)21-7-4-6-20(18-21)19-8-10-22(11-9-19)28-16-14-27(2)15-17-28/h4,6-11,18,23H,3,5,13-17H2,1-2H3,(H,26,29)
InChIKeyTUGOVYABBDCUDB-UHFFFAOYSA-N
XLogP3.63
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
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)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide?
The IUPAC name of N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide (CID 10971179) is N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide.
What is the SMILES notation for N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide?
The canonical SMILES for N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide is CCCC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1.
What is the InChIKey of N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide?
The InChIKey is TUGOVYABBDCUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c1-3-5-23(24(29)26-13-12-25)21-7-4-6-20(18-21)19-8-10-22(11-9-19)28-16-14-27(2)15-17-28/h4,6-11,18,23H,3,5,13-17H2,1-2H3,(H,26,29).
What are the key properties of N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide?
N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide has a molecular weight of 390.53 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]pentanamide is sourced from PubChem (CID 10971179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).