tert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate

C20H26N4O3 — CID 167206067

IUPACtert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(NC=O)nc3ccccc23)CC1
InChIInChI=1S/C20H26N4O3/c1-20(2,3)27-19(26)24-10-8-23(9-11-24)13-15-12-18(21-14-25)22-17-7-5-4-6-16(15)17/h4-7,12,14H,8-11,13H2,1-3H3,(H,21,22,25)
InChIKeyIPIWFGMHRJWQLH-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.86
Rot. Bonds4

About tert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 167206067) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate
PubChem CID167206067
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Nametert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(NC=O)nc3ccccc23)CC1
InChIInChI=1S/C20H26N4O3/c1-20(2,3)27-19(26)24-10-8-23(9-11-24)13-15-12-18(21-14-25)22-17-7-5-4-6-16(15)17/h4-7,12,14H,8-11,13H2,1-3H3,(H,21,22,25)
InChIKeyIPIWFGMHRJWQLH-UHFFFAOYSA-N
XLogP2.86
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[7-bromo-2-[(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)amino]quinolin-4-yl]methyl]piperazine-1-carboxylate
CID 91299709
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118169351
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933513
tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 138471901
tert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate
CID 145020472
tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 46742371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate (CID 167206067) is tert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc(NC=O)nc3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate?
The InChIKey is IPIWFGMHRJWQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-20(2,3)27-19(26)24-10-8-23(9-11-24)13-15-12-18(21-14-25)22-17-7-5-4-6-16(15)17/h4-7,12,14H,8-11,13H2,1-3H3,(H,21,22,25).
What are the key properties of tert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-formamidoquinolin-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 167206067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).