tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate

C20H30ClN3O3 — CID 47038595

IUPACtert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClN3O3/c1-20(2,3)27-19(26)24-13-11-23(12-14-24)10-4-9-22-18(25)15-16-5-7-17(21)8-6-16/h5-8H,4,9-15H2,1-3H3,(H,22,25)
InChIKeyPBADKLYZHLTEON-UHFFFAOYSA-N
MW395.93 g/mol
LogP2.94
Rot. Bonds6

About tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 47038595) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
PubChem CID47038595
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Nametert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNC(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClN3O3/c1-20(2,3)27-19(26)24-13-11-23(12-14-24)10-4-9-22-18(25)15-16-5-7-17(21)8-6-16/h5-8H,4,9-15H2,1-3H3,(H,22,25)
InChIKeyPBADKLYZHLTEON-UHFFFAOYSA-N
XLogP2.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038596
tert-butyl 4-[3-[[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]amino]propyl]piperazine-1-carboxylate
CID 55867962
tert-butyl 4-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 78903590
tert-butyl 4-[3-[(4-methoxybenzoyl)amino]propyl]piperazine-1-carboxylate
CID 47038372
tert-butyl 4-[3-[(4-oxo-4-phenylbutanoyl)amino]propyl]piperazine-1-carboxylate
CID 55866663
tert-butyl 4-[3-[(4-hydroxyphenyl)methylamino]propyl]piperazine-1-carboxylate
CID 113357996
tritert-butyl 10-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 68612774
tert-butyl 4-[3-[(6-methylpyridine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 60518283
tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate
CID 55867832
tert-butyl 4-[3-[(3-aminopyrazine-2-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55736601
tert-butyl 4-[3-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 55960777
2-(4-chlorophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 38440949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate (CID 47038595) is tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCNC(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is PBADKLYZHLTEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O3/c1-20(2,3)27-19(26)24-13-11-23(12-14-24)10-4-9-22-18(25)15-16-5-7-17(21)8-6-16/h5-8H,4,9-15H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 395.93 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-(4-chlorophenyl)acetyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 47038595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).