tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate

C20H33N5O2 — CID 111078745

IUPACtert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCN(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)Cc1ccccc1
InChIInChI=1S/C20H33N5O2/c1-20(2,3)27-19(26)25-14-12-24(13-15-25)18(21)22-10-11-23(4)16-17-8-6-5-7-9-17/h5-9H,10-16H2,1-4H3,(H2,21,22)
InChIKeyAYKPXSSYNLLDDQ-UHFFFAOYSA-N
MW375.52 g/mol
LogP1.99
Rot. Bonds5

About tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111078745) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111078745
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Nametert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCN(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)Cc1ccccc1
InChIInChI=1S/C20H33N5O2/c1-20(2,3)27-19(26)25-14-12-24(13-15-25)18(21)22-10-11-23(4)16-17-8-6-5-7-9-17/h5-9H,10-16H2,1-4H3,(H2,21,22)
InChIKeyAYKPXSSYNLLDDQ-UHFFFAOYSA-N
XLogP1.99
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.99
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'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
tert-butyl 4-[N'-[2-[butyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111802316
tert-butyl 4-[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111082044
tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110028875
tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064481
tert-butyl 4-[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111089933
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
CID 111068241
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111068240
tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111079564
tert-butyl 4-[N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111096436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate (CID 111078745) is tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate is CN(CC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1)Cc1ccccc1.
What is the InChIKey of tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is AYKPXSSYNLLDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-20(2,3)27-19(26)25-14-12-24(13-15-25)18(21)22-10-11-23(4)16-17-8-6-5-7-9-17/h5-9H,10-16H2,1-4H3,(H2,21,22).
What are the key properties of tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 375.52 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111078745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).