ethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate

C18H35N5O2 — CID 111163683

IUPACethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCC2CCCN(C(C)C)C2)CC1
InChIInChI=1S/C18H35N5O2/c1-5-25-18(24)22-11-9-21(10-12-22)17(19-4)20-13-16-7-6-8-23(14-16)15(2)3/h15-16H,5-14H2,1-4H3,(H,19,20)
InChIKeyXCQWJZLUAJBVGO-UHFFFAOYSA-N
MW353.51 g/mol
LogP1.46
Rot. Bonds4

About ethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163683) has the molecular formula C18H35N5O2 and a molecular weight of 353.51 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163683
Molecular FormulaC18H35N5O2
Molecular Weight353.51 g/mol
Exact Mass353.28
IUPAC Nameethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCC2CCCN(C(C)C)C2)CC1
InChIInChI=1S/C18H35N5O2/c1-5-25-18(24)22-11-9-21(10-12-22)17(19-4)20-13-16-7-6-8-23(14-16)15(2)3/h15-16H,5-14H2,1-4H3,(H,19,20)
InChIKeyXCQWJZLUAJBVGO-UHFFFAOYSA-N
XLogP1.46
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 51.46
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

N',3-dimethyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperidine-1-carboximidamide
CID 111144878
N',3,5-trimethyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111153844
3-amino-N-[(1-propan-2-ylpiperidin-3-yl)methyl]propanamide
CID 119866720
2-methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 75418999
4-(2,3-dimethylphenyl)-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111238595
3-amino-N-[(1-propan-2-ylpiperidin-3-yl)methyl]propanamide;dihydrochloride
CID 119866719
2-ethyl-N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109486184
ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163945
1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110916701
ethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163368
N'-methyl-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111722758
N'-methyl-3-morpholin-4-yl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725842

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate (CID 111163683) is ethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCC2CCCN(C(C)C)C2)CC1.
What is the InChIKey of ethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is XCQWJZLUAJBVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O2/c1-5-25-18(24)22-11-9-21(10-12-22)17(19-4)20-13-16-7-6-8-23(14-16)15(2)3/h15-16H,5-14H2,1-4H3,(H,19,20).
What are the key properties of ethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 353.51 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).