tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate

C39H50N6O4 — CID 134513863

IUPACtert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccc3CCCN(O)C(=O)OC(C)(C)C)CC2)cc1CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C39H50N6O4/c1-29-25-30(2)34(26-33(29)28-41-17-19-42(20-18-41)36-15-9-7-12-32(36)27-40)37(46)44-23-21-43(22-24-44)35-14-8-6-11-31(35)13-10-16-45(48)38(47)49-39(3,4)5/h6-9,11-12,14-15,25-26,48H,10,13,16-24,28H2,1-5H3
InChIKeyDDOWXKPQGSAOCC-UHFFFAOYSA-N
MW666.87 g/mol
LogP6.02
Rot. Bonds9

About tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate

tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate (PubChem CID 134513863) has the molecular formula C39H50N6O4 and a molecular weight of 666.87 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate
PubChem CID134513863
Molecular FormulaC39H50N6O4
Molecular Weight666.87 g/mol
Exact Mass666.39
IUPAC Nametert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate
SMILESCc1cc(C)c(C(=O)N2CCN(c3ccccc3CCCN(O)C(=O)OC(C)(C)C)CC2)cc1CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C39H50N6O4/c1-29-25-30(2)34(26-33(29)28-41-17-19-42(20-18-41)36-15-9-7-12-32(36)27-40)37(46)44-23-21-43(22-24-44)35-14-8-6-11-31(35)13-10-16-45(48)38(47)49-39(3,4)5/h6-9,11-12,14-15,25-26,48H,10,13,16-24,28H2,1-5H3
InChIKeyDDOWXKPQGSAOCC-UHFFFAOYSA-N
XLogP6.02
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.87
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate (CID 134513863) is tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate is Cc1cc(C)c(C(=O)N2CCN(c3ccccc3CCCN(O)C(=O)OC(C)(C)C)CC2)cc1CN1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate?
The InChIKey is DDOWXKPQGSAOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N6O4/c1-29-25-30(2)34(26-33(29)28-41-17-19-42(20-18-41)36-15-9-7-12-32(36)27-40)37(46)44-23-21-43(22-24-44)35-14-8-6-11-31(35)13-10-16-45(48)38(47)49-39(3,4)5/h6-9,11-12,14-15,25-26,48H,10,13,16-24,28H2,1-5H3.
What are the key properties of tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate?
tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate has a molecular weight of 666.87 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate is sourced from PubChem (CID 134513863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).