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

C22H33ClN4O3 — CID 111805246

IUPACtert-butyl 4-[N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CC2(c3ccccc3Cl)CCOCC2)CC1
InChIInChI=1S/C22H33ClN4O3/c1-21(2,3)30-20(28)27-12-10-26(11-13-27)19(24)25-16-22(8-14-29-15-9-22)17-6-4-5-7-18(17)23/h4-7H,8-16H2,1-3H3,(H2,24,25)
InChIKeyVYLMXFHUOLNVBY-UHFFFAOYSA-N
MW436.98 g/mol
LogP3.26
Rot. Bonds3

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

tert-butyl 4-[N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111805246) has the molecular formula C22H33ClN4O3 and a molecular weight of 436.98 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111805246
Molecular FormulaC22H33ClN4O3
Molecular Weight436.98 g/mol
Exact Mass436.22
IUPAC Nametert-butyl 4-[N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CC2(c3ccccc3Cl)CCOCC2)CC1
InChIInChI=1S/C22H33ClN4O3/c1-21(2,3)30-20(28)27-12-10-26(11-13-27)19(24)25-16-22(8-14-29-15-9-22)17-6-4-5-7-18(17)23/h4-7H,8-16H2,1-3H3,(H2,24,25)
InChIKeyVYLMXFHUOLNVBY-UHFFFAOYSA-N
XLogP3.26
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.98
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111812835
tert-butyl 4-[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111801073
N'-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111081407
tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111824567
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 3-(2-chlorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 170985255
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111078968
tert-butyl 4-[[[amino(azepan-1-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide
CID 110032115
tert-butyl 4-(2-amino-2-oxoethyl)-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 71623364
tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278
4-(4-chlorophenyl)-N'-[(4-phenyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111068031

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111805246) is tert-butyl 4-[N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CC2(c3ccccc3Cl)CCOCC2)CC1.
What is the InChIKey of tert-butyl 4-[N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is VYLMXFHUOLNVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN4O3/c1-21(2,3)30-20(28)27-12-10-26(11-13-27)19(24)25-16-22(8-14-29-15-9-22)17-6-4-5-7-18(17)23/h4-7H,8-16H2,1-3H3,(H2,24,25).
What are the key properties of tert-butyl 4-[N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 436.98 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[[4-(2-chlorophenyl)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111805246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).