tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate

C20H34N4O4 — CID 111993137

IUPACtert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate
SMILESCCN/C(=N\CC(O)c1ccco1)NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H34N4O4/c1-5-21-18(22-13-16(25)17-7-6-12-27-17)23-14-8-10-15(11-9-14)24-19(26)28-20(2,3)4/h6-7,12,14-16,25H,5,8-11,13H2,1-4H3,(H,24,26)(H2,21,22,23)
InChIKeyKRIJPVQAMOJLTG-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.70
Rot. Bonds6

About tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate (PubChem CID 111993137) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate
PubChem CID111993137
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Nametert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate
SMILESCCN/C(=N\CC(O)c1ccco1)NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H34N4O4/c1-5-21-18(22-13-16(25)17-7-6-12-27-17)23-14-8-10-15(11-9-14)24-19(26)28-20(2,3)4/h6-7,12,14-16,25H,5,8-11,13H2,1-4H3,(H,24,26)(H2,21,22,23)
InChIKeyKRIJPVQAMOJLTG-UHFFFAOYSA-N
XLogP2.70
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(furan-2-yl)-2-hydroxyethyl]-3-(4-methylcyclohexyl)guanidine
CID 111256659
tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate
CID 111993307
tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 110055376
ethyl 4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111991762
1-(1-cyclopropylpiperidin-4-yl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111989894
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318453
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-(1-phenylpiperidin-4-yl)guanidine
CID 111992013
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine
CID 111991887
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111994913
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine
CID 111994009
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111996570
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993538

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate (CID 111993137) is tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate is CCN/C(=N\CC(O)c1ccco1)NC1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The InChIKey is KRIJPVQAMOJLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-5-21-18(22-13-16(25)17-7-6-12-27-17)23-14-8-10-15(11-9-14)24-19(26)28-20(2,3)4/h6-7,12,14-16,25H,5,8-11,13H2,1-4H3,(H,24,26)(H2,21,22,23).
What are the key properties of tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate has a molecular weight of 394.52 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 111993137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).