tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate

C21H33N5O3 — CID 111040483

IUPACtert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)C(=O)Nc1ccc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H33N5O3/c1-15(2)18(27)24-17-8-6-16(7-9-17)14-23-19(22)25-10-12-26(13-11-25)20(28)29-21(3,4)5/h6-9,15H,10-14H2,1-5H3,(H2,22,23)(H,24,27)
InChIKeyPEILCEJARIIJBS-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.65
Rot. Bonds4

About tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111040483) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111040483
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Nametert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)C(=O)Nc1ccc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H33N5O3/c1-15(2)18(27)24-17-8-6-16(7-9-17)14-23-19(22)25-10-12-26(13-11-25)20(28)29-21(3,4)5/h6-9,15H,10-14H2,1-5H3,(H2,22,23)(H,24,27)
InChIKeyPEILCEJARIIJBS-UHFFFAOYSA-N
XLogP2.65
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
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-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
N-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040430
tert-butyl 4-[N'-[(4-methylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111045093
tert-butyl 4-[N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111064866
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 4-[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111038542
tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064115
tert-butyl 4-[N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111089332
tert-butyl 4-[N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111036551
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
tert-butyl 4-[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025233
tert-butyl 4-[N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110004933

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111040483) is tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate is CC(C)C(=O)Nc1ccc(C/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is PEILCEJARIIJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-15(2)18(27)24-17-8-6-16(7-9-17)14-23-19(22)25-10-12-26(13-11-25)20(28)29-21(3,4)5/h6-9,15H,10-14H2,1-5H3,(H2,22,23)(H,24,27).
What are the key properties of tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111040483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).