ethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate

C18H35N5O2 — CID 111163368

IUPACethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCC(C)N2CCC(C)CC2)CC1
InChIInChI=1S/C18H35N5O2/c1-5-25-18(24)23-12-10-22(11-13-23)17(19-4)20-14-16(3)21-8-6-15(2)7-9-21/h15-16H,5-14H2,1-4H3,(H,19,20)
InChIKeyMNHSIKXOCONOCP-UHFFFAOYSA-N
MW353.51 g/mol
LogP1.46
Rot. Bonds4

About ethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163368) has the molecular formula C18H35N5O2 and a molecular weight of 353.51 g/mol. Its IUPAC name is ethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163368
Molecular FormulaC18H35N5O2
Molecular Weight353.51 g/mol
Exact Mass353.28
IUPAC Nameethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCC(C)N2CCC(C)CC2)CC1
InChIInChI=1S/C18H35N5O2/c1-5-25-18(24)23-12-10-22(11-13-23)17(19-4)20-14-16(3)21-8-6-15(2)7-9-21/h15-16H,5-14H2,1-4H3,(H,19,20)
InChIKeyMNHSIKXOCONOCP-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'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110934216
methyl 1-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254688
ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163180
ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162829
ethyl 4-[N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164307
ethyl 4-[N'-methyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163683
ethyl 4-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327163
ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111086048
tert-butyl 4-[2-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidine-1-carboxylate
CID 110620686
2-(methylamino)-N-[2-(4-methylpiperidin-1-yl)propyl]acetamide
CID 120704077
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980610
7-amino-N-[2-(4-methylpiperidin-1-yl)propyl]heptanamide;dihydrochloride
CID 119866531

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate (CID 111163368) is ethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCC(C)N2CCC(C)CC2)CC1.
What is the InChIKey of ethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is MNHSIKXOCONOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O2/c1-5-25-18(24)23-12-10-22(11-13-23)17(19-4)20-14-16(3)21-8-6-15(2)7-9-21/h15-16H,5-14H2,1-4H3,(H,19,20).
What are the key properties of ethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]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-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).