tert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate

C21H42N4O3 — CID 111712831

IUPACtert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESCCCC(CCO)C/N=C(\NCC)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H42N4O3/c1-6-8-17(11-14-26)15-23-19(22-7-2)24-16-18-9-12-25(13-10-18)20(27)28-21(3,4)5/h17-18,26H,6-16H2,1-5H3,(H2,22,23,24)
InChIKeyKGACBHAZBHISED-UHFFFAOYSA-N
MW398.59 g/mol
LogP2.99
Rot. Bonds9

About tert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 111712831) has the molecular formula C21H42N4O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is tert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID111712831
Molecular FormulaC21H42N4O3
Molecular Weight398.59 g/mol
Exact Mass398.33
IUPAC Nametert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESCCCC(CCO)C/N=C(\NCC)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H42N4O3/c1-6-8-17(11-14-26)15-23-19(22-7-2)24-16-18-9-12-25(13-10-18)20(27)28-21(3,4)5/h17-18,26H,6-16H2,1-5H3,(H2,22,23,24)
InChIKeyKGACBHAZBHISED-UHFFFAOYSA-N
XLogP2.99
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111713157
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111712478
tert-butyl 4-[3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111715545
tert-butyl 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79699650
tert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109418579
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111266852
tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111940350
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110927242
ethyl 4-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111789922
tert-butyl 3-[[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111607288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate (CID 111712831) is tert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate is CCCC(CCO)C/N=C(\NCC)NCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is KGACBHAZBHISED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O3/c1-6-8-17(11-14-26)15-23-19(22-7-2)24-16-18-9-12-25(13-10-18)20(27)28-21(3,4)5/h17-18,26H,6-16H2,1-5H3,(H2,22,23,24).
What are the key properties of tert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 398.59 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111712831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).