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

C19H27BrN4O2 — CID 111812094

IUPACethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC2(c3cccc(Br)c3)CC2)CC1
InChIInChI=1S/C19H27BrN4O2/c1-2-26-18(25)24-10-6-16(7-11-24)23-17(21)22-13-19(8-9-19)14-4-3-5-15(20)12-14/h3-5,12,16H,2,6-11,13H2,1H3,(H3,21,22,23)
InChIKeyBJEIWYFFNSJBGL-UHFFFAOYSA-N
MW423.36 g/mol
LogP3.01
Rot. Bonds5

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

ethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111812094) has the molecular formula C19H27BrN4O2 and a molecular weight of 423.36 g/mol. Its IUPAC name is ethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111812094
Molecular FormulaC19H27BrN4O2
Molecular Weight423.36 g/mol
Exact Mass422.13
IUPAC Nameethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC2(c3cccc(Br)c3)CC2)CC1
InChIInChI=1S/C19H27BrN4O2/c1-2-26-18(25)24-10-6-16(7-11-24)23-17(21)22-13-19(8-9-19)14-4-3-5-15(20)12-14/h3-5,12,16H,2,6-11,13H2,1H3,(H3,21,22,23)
InChIKeyBJEIWYFFNSJBGL-UHFFFAOYSA-N
XLogP3.01
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.01
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'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111812093
ethyl 4-[[N'-[2-(3-bromophenyl)-2-methylpropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111096287
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'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111810218
ethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110004826
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
ethyl 4-[[N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111722177
ethyl 4-[[2-(3-bromophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 9012567
ethyl 4-[[N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054044
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111572766
ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042717

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111812094) is ethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CC2(c3cccc(Br)c3)CC2)CC1.
What is the InChIKey of ethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is BJEIWYFFNSJBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN4O2/c1-2-26-18(25)24-10-6-16(7-11-24)23-17(21)22-13-19(8-9-19)14-4-3-5-15(20)12-14/h3-5,12,16H,2,6-11,13H2,1H3,(H3,21,22,23).
What are the key properties of ethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 423.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111812094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).