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

C28H38N4O — CID 11070333

IUPAC(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@@H](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)/t26-/m1/s1
InChIKeyVQYXNZIEKJIVRK-AREMUKBSSA-N
MW446.64 g/mol
LogP5.04
Rot. Bonds7

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

(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 11070333) has the molecular formula C28H38N4O and a molecular weight of 446.64 g/mol. Its IUPAC name is (2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
PubChem CID11070333
Molecular FormulaC28H38N4O
Molecular Weight446.64 g/mol
Exact Mass446.30
IUPAC Name(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)C[C@@H](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)/t26-/m1/s1
InChIKeyVQYXNZIEKJIVRK-AREMUKBSSA-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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Related Compounds

2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(1-cyanocyclopropyl)-4-methylpentanamide
CID 69178361
tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium
CID 142075496
2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628689
N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide
CID 10972182
N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide
CID 18628717
tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate
CID 18628712
N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide
CID 10227006
4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine
CID 172682550
tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate
CID 87717486
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628809
N-(cyanomethyl)-3-(1-methylcyclopropyl)-2-[3-(4-piperazin-1-ylphenyl)phenyl]propanamide
CID 22972551
N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide
CID 10182349

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of (2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide (CID 11070333) is (2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for (2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide is CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C(C)(C)C)CC3)cc2)c1.
What is the InChIKey of (2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is VQYXNZIEKJIVRK-AREMUKBSSA-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)/t26-/m1/s1.
What are the key properties of (2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide?
(2R)-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 (2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 11070333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).