tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C19H36N4O3 — CID 111991183

IUPACtert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC1(O)CCCC1)NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H36N4O3/c1-5-20-16(21-14-19(25)10-6-7-11-19)22-15-9-8-12-23(13-15)17(24)26-18(2,3)4/h15,25H,5-14H2,1-4H3,(H2,20,21,22)
InChIKeyRTUAZPVRBXPCSU-UHFFFAOYSA-N
MW368.52 g/mol
LogP2.25
Rot. Bonds4

About tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111991183) has the molecular formula C19H36N4O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111991183
Molecular FormulaC19H36N4O3
Molecular Weight368.52 g/mol
Exact Mass368.28
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC1(O)CCCC1)NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H36N4O3/c1-5-20-16(21-14-19(25)10-6-7-11-19)22-15-9-8-12-23(13-15)17(24)26-18(2,3)4/h15,25H,5-14H2,1-4H3,(H2,20,21,22)
InChIKeyRTUAZPVRBXPCSU-UHFFFAOYSA-N
XLogP2.25
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.25
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

tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465796
tert-butyl 3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110039766
tert-butyl 3-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]piperidine-1-carboxylate
CID 111799313
tert-butyl 3-[(N,N'-diethylcarbamimidoyl)amino]azetidine-1-carboxylate
CID 111911190
ethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838288
tert-butyl 3-[[N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111990974
tert-butyl 3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111919265
tert-butyl 3-[[N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111992803
1-cyclopentyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
CID 111833833
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(4-methylcyclohexyl)guanidine
CID 111255763
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(thiomorpholine-4-carbonyl)cyclohexyl]guanidine
CID 119152567
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine
CID 111995287

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111991183) is tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CC1(O)CCCC1)NC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is RTUAZPVRBXPCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O3/c1-5-20-16(21-14-19(25)10-6-7-11-19)22-15-9-8-12-23(13-15)17(24)26-18(2,3)4/h15,25H,5-14H2,1-4H3,(H2,20,21,22).
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 368.52 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111991183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).