tert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate

C22H32N6O2 — CID 111822347

IUPACtert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCN(C)c1cc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2n1
InChIInChI=1S/C22H32N6O2/c1-22(2,3)30-21(29)28-12-10-27(11-13-28)20(23)24-15-16-14-19(26(4)5)25-18-9-7-6-8-17(16)18/h6-9,14H,10-13,15H2,1-5H3,(H2,23,24)
InChIKeySILRLQYVNWITAY-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.67
Rot. Bonds3

About tert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111822347) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111822347
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Nametert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCN(C)c1cc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2n1
InChIInChI=1S/C22H32N6O2/c1-22(2,3)30-21(29)28-12-10-27(11-13-28)20(23)24-15-16-14-19(26(4)5)25-18-9-7-6-8-17(16)18/h6-9,14H,10-13,15H2,1-5H3,(H2,23,24)
InChIKeySILRLQYVNWITAY-UHFFFAOYSA-N
XLogP2.67
TPSA87.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 109394785
N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119148427
N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111822317
tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025233
tert-butyl 4-[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044316
tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064481
tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111078745
tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111074427
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111822347) is tert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate is CN(C)c1cc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2n1.
What is the InChIKey of tert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is SILRLQYVNWITAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-22(2,3)30-21(29)28-12-10-27(11-13-28)20(23)24-15-16-14-19(26(4)5)25-18-9-7-6-8-17(16)18/h6-9,14H,10-13,15H2,1-5H3,(H2,23,24).
What are the key properties of tert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 412.54 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111822347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).