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

C26H32N4O — CID 10993428

IUPACN-(cyanomethyl)-3-cyclobutyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide
SMILESCN1CCN(c2ccc(-c3cccc(C(CC4CCC4)C(=O)NCC#N)c3)cc2)CC1
InChIInChI=1S/C26H32N4O/c1-29-14-16-30(17-15-29)24-10-8-21(9-11-24)22-6-3-7-23(19-22)25(18-20-4-2-5-20)26(31)28-13-12-27/h3,6-11,19-20,25H,2,4-5,13-18H2,1H3,(H,28,31)
InChIKeyTYUMDJNJIRAFAF-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.02
Rot. Bonds7

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

N-(cyanomethyl)-3-cyclobutyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide (PubChem CID 10993428) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is N-(cyanomethyl)-3-cyclobutyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-cyclobutyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide
PubChem CID10993428
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC NameN-(cyanomethyl)-3-cyclobutyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide
SMILESCN1CCN(c2ccc(-c3cccc(C(CC4CCC4)C(=O)NCC#N)c3)cc2)CC1
InChIInChI=1S/C26H32N4O/c1-29-14-16-30(17-15-29)24-10-8-21(9-11-24)22-6-3-7-23(19-22)25(18-20-4-2-5-20)26(31)28-13-12-27/h3,6-11,19-20,25H,2,4-5,13-18H2,1H3,(H,28,31)
InChIKeyTYUMDJNJIRAFAF-UHFFFAOYSA-N
XLogP4.02
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.02
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)-3-cyclobutyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide?
The IUPAC name of N-(cyanomethyl)-3-cyclobutyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide (CID 10993428) is N-(cyanomethyl)-3-cyclobutyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide.
What is the SMILES notation for N-(cyanomethyl)-3-cyclobutyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide?
The canonical SMILES for N-(cyanomethyl)-3-cyclobutyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide is CN1CCN(c2ccc(-c3cccc(C(CC4CCC4)C(=O)NCC#N)c3)cc2)CC1.
What is the InChIKey of N-(cyanomethyl)-3-cyclobutyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide?
The InChIKey is TYUMDJNJIRAFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-29-14-16-30(17-15-29)24-10-8-21(9-11-24)22-6-3-7-23(19-22)25(18-20-4-2-5-20)26(31)28-13-12-27/h3,6-11,19-20,25H,2,4-5,13-18H2,1H3,(H,28,31).
What are the key properties of N-(cyanomethyl)-3-cyclobutyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide?
N-(cyanomethyl)-3-cyclobutyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide has a molecular weight of 416.57 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-cyclobutyl-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]propanamide is sourced from PubChem (CID 10993428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).