tert-butyl 4-[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate

C20H32N6O3 — CID 111095984

IUPACtert-butyl 4-[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCN(CCc1ccccn1)C(=O)C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H32N6O3/c1-20(2,3)29-19(28)26-13-11-25(12-14-26)18(21)23-15-17(27)24(4)10-8-16-7-5-6-9-22-16/h5-7,9H,8,10-15H2,1-4H3,(H2,21,23)
InChIKeyUVYALMLZVPKCNL-UHFFFAOYSA-N
MW404.52 g/mol
LogP0.95
Rot. Bonds5

About tert-butyl 4-[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111095984) has the molecular formula C20H32N6O3 and a molecular weight of 404.52 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111095984
Molecular FormulaC20H32N6O3
Molecular Weight404.52 g/mol
Exact Mass404.25
IUPAC Nametert-butyl 4-[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCN(CCc1ccccn1)C(=O)C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H32N6O3/c1-20(2,3)29-19(28)26-13-11-25(12-14-26)18(21)23-15-17(27)24(4)10-8-16-7-5-6-9-22-16/h5-7,9H,8,10-15H2,1-4H3,(H2,21,23)
InChIKeyUVYALMLZVPKCNL-UHFFFAOYSA-N
XLogP0.95
TPSA104.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 50.95
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'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278
2-[[amino-(2-methylmorpholin-4-yl)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 120661506
ethyl 4-[[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111095974
2-[[amino-(propan-2-ylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111095959
tert-butyl 4-[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111082044
tert-butyl 4-[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 109394785
tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111078745
2-[[amino-(butan-2-ylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110935214
2-[[amino-(2-methoxyethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 110935205
(3Z)-3-amino-3-hydroxyimino-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 43156182
tert-butyl 4-[N'-[(2-ethoxy-3-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111050757
2-[bis(ethylamino)methylideneamino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110935198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate (CID 111095984) is tert-butyl 4-[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate is CN(CCc1ccccn1)C(=O)C/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is UVYALMLZVPKCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O3/c1-20(2,3)29-19(28)26-13-11-25(12-14-26)18(21)23-15-17(27)24(4)10-8-16-7-5-6-9-22-16/h5-7,9H,8,10-15H2,1-4H3,(H2,21,23).
What are the key properties of tert-butyl 4-[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 404.52 g/mol, XLogP of 0.95, 5 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-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111095984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).