2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide

C28H38N4O — CID 10138553

IUPAC2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C28H38N4O/c1-21(2)19-26(27(33)30-14-13-29)24-8-6-7-23(20-24)22-9-11-25(12-10-22)31-15-17-32(18-16-31)28(3,4)5/h6-12,20-21,26H,14-19H2,1-5H3,(H,30,33)
InChIKeyVQYXNZIEKJIVRK-UHFFFAOYSA-N
MW446.64 g/mol
LogP5.04
Rot. Bonds7

About 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide

2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 10138553) has the molecular formula C28H38N4O and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID10138553
Molecular FormulaC28H38N4O
Molecular Weight446.64 g/mol
Exact Mass446.30
IUPAC Name2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C28H38N4O/c1-21(2)19-26(27(33)30-14-13-29)24-8-6-7-23(20-24)22-9-11-25(12-10-22)31-15-17-32(18-16-31)28(3,4)5/h6-12,20-21,26H,14-19H2,1-5H3,(H,30,33)
InChIKeyVQYXNZIEKJIVRK-UHFFFAOYSA-N
XLogP5.04
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 55.04
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 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide (CID 10138553) is 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)c1.
What is the InChIKey of 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is VQYXNZIEKJIVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O/c1-21(2)19-26(27(33)30-14-13-29)24-8-6-7-23(20-24)22-9-11-25(12-10-22)31-15-17-32(18-16-31)28(3,4)5/h6-12,20-21,26H,14-19H2,1-5H3,(H,30,33).
What are the key properties of 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 446.64 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 10138553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).