tert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate

C23H33N5O3 — CID 111553429

IUPACtert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H33N5O3/c1-23(2,3)31-22(29)28-12-8-9-17(15-28)13-25-21(24-4)26-14-19-16-30-20(27-19)18-10-6-5-7-11-18/h5-7,10-11,16-17H,8-9,12-15H2,1-4H3,(H2,24,25,26)
InChIKeyBPYPWRVYJWPXPK-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 111553429) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is tert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID111553429
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Nametert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H33N5O3/c1-23(2,3)31-22(29)28-12-8-9-17(15-28)13-25-21(24-4)26-14-19-16-30-20(27-19)18-10-6-5-7-11-18/h5-7,10-11,16-17H,8-9,12-15H2,1-4H3,(H2,24,25,26)
InChIKeyBPYPWRVYJWPXPK-UHFFFAOYSA-N
XLogP3.65
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111857348
tert-butyl 3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111617314
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590686
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111981239
tert-butyl 3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate
CID 111227263
tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110952507
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590311
tert-butyl 3-[[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 110968078
tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111799539
tert-butyl 3-[[N'-methyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466143
tert-butyl 3-[[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111887554
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111552745

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate (CID 111553429) is tert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate is C/N=C(\NCc1coc(-c2ccccc2)n1)NCC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is BPYPWRVYJWPXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-23(2,3)31-22(29)28-12-8-9-17(15-28)13-25-21(24-4)26-14-19-16-30-20(27-19)18-10-6-5-7-11-18/h5-7,10-11,16-17H,8-9,12-15H2,1-4H3,(H2,24,25,26).
What are the key properties of tert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111553429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).