ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate

C18H27N5O3 — CID 111042717

IUPACethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCNC(=O)c2ccccc2)CC1
InChIInChI=1S/C18H27N5O3/c1-2-26-18(25)23-12-8-15(9-13-23)22-17(19)21-11-10-20-16(24)14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,20,24)(H3,19,21,22)
InChIKeyPJLYDBBEKJBPST-UHFFFAOYSA-N
MW361.45 g/mol
LogP0.94
Rot. Bonds6

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

ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111042717) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111042717
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Nameethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCNC(=O)c2ccccc2)CC1
InChIInChI=1S/C18H27N5O3/c1-2-26-18(25)23-12-8-15(9-13-23)22-17(19)21-11-10-20-16(24)14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,20,24)(H3,19,21,22)
InChIKeyPJLYDBBEKJBPST-UHFFFAOYSA-N
XLogP0.94
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111809840
ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111078737
ethyl 4-[[N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044619
ethyl 4-[[N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111059073
ethyl 4-[[N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111074326
ethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111810218
ethyl 4-[[N'-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111034303
ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044387

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111042717) is ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CCNC(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is PJLYDBBEKJBPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-2-26-18(25)23-12-8-15(9-13-23)22-17(19)21-11-10-20-16(24)14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,20,24)(H3,19,21,22).
What are the key properties of ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111042717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).