2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide

C26H37N5O2 — CID 52624384

IUPAC2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C26H37N5O2/c1-20-16-21(2)25(22(3)17-20)29-24(32)18-28-26(33)27-10-7-11-30-12-14-31(15-13-30)19-23-8-5-4-6-9-23/h4-6,8-9,16-17H,7,10-15,18-19H2,1-3H3,(H,29,32)(H2,27,28,33)
InChIKeyJQGOWXYFXCKBAU-UHFFFAOYSA-N
MW451.62 g/mol
LogP3.06
Rot. Bonds9

About 2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide

2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 52624384) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID52624384
Molecular FormulaC26H37N5O2
Molecular Weight451.62 g/mol
Exact Mass451.29
IUPAC Name2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C26H37N5O2/c1-20-16-21(2)25(22(3)17-20)29-24(32)18-28-26(33)27-10-7-11-30-12-14-31(15-13-30)19-23-8-5-4-6-9-23/h4-6,8-9,16-17H,7,10-15,18-19H2,1-3H3,(H,29,32)(H2,27,28,33)
InChIKeyJQGOWXYFXCKBAU-UHFFFAOYSA-N
XLogP3.06
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(2-hydroxyethyl)urea
CID 110894265
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-[4-(dimethylamino)-2-methylphenyl]urea
CID 55704765
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-(methylamino)acetamide
CID 120703889
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 46447531
1-benzyl-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 45013570
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 55696937
4-[3-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19044243
4-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 119902006
1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430349
1-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]cyclopropane-1-carboxamide
CID 119901973
2-(4-imidazol-1-ylbutylcarbamoylamino)-N-(2,4,6-trimethylphenyl)acetamide
CID 55924710
2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate
CID 18430905

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide (CID 52624384) is 2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CNC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c(C)c1.
What is the InChIKey of 2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is JQGOWXYFXCKBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O2/c1-20-16-21(2)25(22(3)17-20)29-24(32)18-28-26(33)27-10-7-11-30-12-14-31(15-13-30)19-23-8-5-4-6-9-23/h4-6,8-9,16-17H,7,10-15,18-19H2,1-3H3,(H,29,32)(H2,27,28,33).
What are the key properties of 2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide?
2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 451.62 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperazin-1-yl)propylcarbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 52624384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).