ethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

C20H31BrN4O2 — CID 111329444

IUPACethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(C)(C)c2cccc(Br)c2)CC1
InChIInChI=1S/C20H31BrN4O2/c1-5-27-19(26)25-11-9-17(10-12-25)24-18(22-4)23-14-20(2,3)15-7-6-8-16(21)13-15/h6-8,13,17H,5,9-12,14H2,1-4H3,(H2,22,23,24)
InChIKeyJCMZEQLDDAYJBP-UHFFFAOYSA-N
MW439.40 g/mol
LogP3.51
Rot. Bonds5

About ethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111329444) has the molecular formula C20H31BrN4O2 and a molecular weight of 439.40 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111329444
Molecular FormulaC20H31BrN4O2
Molecular Weight439.40 g/mol
Exact Mass438.16
IUPAC Nameethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(C)(C)c2cccc(Br)c2)CC1
InChIInChI=1S/C20H31BrN4O2/c1-5-27-19(26)25-11-9-17(10-12-25)24-18(22-4)23-14-20(2,3)15-7-6-8-16(21)13-15/h6-8,13,17H,5,9-12,14H2,1-4H3,(H2,22,23,24)
InChIKeyJCMZEQLDDAYJBP-UHFFFAOYSA-N
XLogP3.51
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

ethyl 4-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111795918
ethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111096287
ethyl 4-[[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327829
ethyl 4-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330119
ethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329989
ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111330058
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327488
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329740
2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017763
N-[2-(3-bromophenyl)-2-methylpropyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960356
ethyl 4-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327873

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111329444) is ethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCC(C)(C)c2cccc(Br)c2)CC1.
What is the InChIKey of ethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is JCMZEQLDDAYJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN4O2/c1-5-27-19(26)25-11-9-17(10-12-25)24-18(22-4)23-14-20(2,3)15-7-6-8-16(21)13-15/h6-8,13,17H,5,9-12,14H2,1-4H3,(H2,22,23,24).
What are the key properties of ethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 439.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111329444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).