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

C19H29BrN4O2 — CID 111096287

IUPACethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(C)(C)c2cccc(Br)c2)CC1
InChIInChI=1S/C19H29BrN4O2/c1-4-26-18(25)24-10-8-16(9-11-24)23-17(21)22-13-19(2,3)14-6-5-7-15(20)12-14/h5-7,12,16H,4,8-11,13H2,1-3H3,(H3,21,22,23)
InChIKeyMWXKSBZDGUXTSF-UHFFFAOYSA-N
MW425.37 g/mol
LogP3.25
Rot. Bonds5

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

ethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111096287) has the molecular formula C19H29BrN4O2 and a molecular weight of 425.37 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111096287
Molecular FormulaC19H29BrN4O2
Molecular Weight425.37 g/mol
Exact Mass424.15
IUPAC Nameethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC(C)(C)c2cccc(Br)c2)CC1
InChIInChI=1S/C19H29BrN4O2/c1-4-26-18(25)24-10-8-16(9-11-24)23-17(21)22-13-19(2,3)14-6-5-7-15(20)12-14/h5-7,12,16H,4,8-11,13H2,1-3H3,(H3,21,22,23)
InChIKeyMWXKSBZDGUXTSF-UHFFFAOYSA-N
XLogP3.25
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.25
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-(4-ethylphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111859831
ethyl 4-[[N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111805151
ethyl 4-[[N-[2-(3-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329444
ethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111812094
ethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111812093
ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111808698
ethyl 4-[[N'-[(4-bromo-2-chlorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111084619
ethyl 4-[[N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111819942
ethyl 4-[[N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111823829
ethyl 4-[[N'-[2-(4-tert-butylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111032394
ethyl 4-[[N'-[(4-tert-butylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111045475
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111096287) is ethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CC(C)(C)c2cccc(Br)c2)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is MWXKSBZDGUXTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4O2/c1-4-26-18(25)24-10-8-16(9-11-24)23-17(21)22-13-19(2,3)14-6-5-7-15(20)12-14/h5-7,12,16H,4,8-11,13H2,1-3H3,(H3,21,22,23).
What are the key properties of ethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 425.37 g/mol, XLogP of 3.25, 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]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111096287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).