ethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C22H34N4O2 — CID 110004826

IUPACethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC2(Cc3ccccc3)CCCC2)CC1
InChIInChI=1S/C22H34N4O2/c1-2-28-21(27)26-14-10-19(11-15-26)25-20(23)24-17-22(12-6-7-13-22)16-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3,(H3,23,24,25)
InChIKeyRDNRBYOPKPOTSP-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.31
Rot. Bonds6

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

ethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 110004826) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is ethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID110004826
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Nameethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC2(Cc3ccccc3)CCCC2)CC1
InChIInChI=1S/C22H34N4O2/c1-2-28-21(27)26-14-10-19(11-15-26)25-20(23)24-17-22(12-6-7-13-22)16-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3,(H3,23,24,25)
InChIKeyRDNRBYOPKPOTSP-UHFFFAOYSA-N
XLogP3.31
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.31
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-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111810218
ethyl 4-[[N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111722177
ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111078737
ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111809840
ethyl 4-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111082035
ethyl 4-[[N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111074326
ethyl 4-[[N'-[(1-benzylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111813543
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042717
ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111812822
ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111072174
ethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111812094

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 110004826) is ethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CC2(Cc3ccccc3)CCCC2)CC1.
What is the InChIKey of ethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is RDNRBYOPKPOTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-2-28-21(27)26-14-10-19(11-15-26)25-20(23)24-17-22(12-6-7-13-22)16-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3,(H3,23,24,25).
What are the key properties of ethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 386.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 110004826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).