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

C20H34N4O3 — CID 110055376

IUPACtert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
SMILESCCN/C(=N\CCc1ccco1)NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H34N4O3/c1-5-21-18(22-13-12-17-7-6-14-26-17)23-15-8-10-16(11-9-15)24-19(25)27-20(2,3)4/h6-7,14-16H,5,8-13H2,1-4H3,(H,24,25)(H2,21,22,23)
InChIKeyBYRGASODPADHQE-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.21
Rot. Bonds6

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

tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate (PubChem CID 110055376) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
PubChem CID110055376
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Nametert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
SMILESCCN/C(=N\CCc1ccco1)NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H34N4O3/c1-5-21-18(22-13-12-17-7-6-14-26-17)23-15-8-10-16(11-9-15)24-19(25)27-20(2,3)4/h6-7,14-16H,5,8-13H2,1-4H3,(H,24,25)(H2,21,22,23)
InChIKeyBYRGASODPADHQE-UHFFFAOYSA-N
XLogP3.21
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.21
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'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 110055200
tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 111993137
tert-butyl N-[4-(furan-2-ylmethylamino)cyclohexyl]carbamate
CID 78998933
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 110054148
tert-butyl 3-[[N-cyclopentyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;hydroiodide
CID 110055209
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-(3-methylcyclohexyl)guanidine;hydroiodide
CID 110054555
tert-butyl N-[2-[[N-(3,4-dihydro-2H-chromen-4-yl)-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111907437
tert-butyl 3-[[N-ethyl-N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465352
1-cyclohexyl-3-cyclopropyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 119115657
tert-butyl N-[3-[2-(furan-2-yl)ethylamino]cyclohexyl]carbamate
CID 103720087
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]piperidin-4-yl]guanidine
CID 110054472
tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111838866

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate (CID 110055376) is tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate is CCN/C(=N\CCc1ccco1)NC1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate?
The InChIKey is BYRGASODPADHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-5-21-18(22-13-12-17-7-6-14-26-17)23-15-8-10-16(11-9-15)24-19(25)27-20(2,3)4/h6-7,14-16H,5,8-13H2,1-4H3,(H,24,25)(H2,21,22,23).
What are the key properties of tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate has a molecular weight of 378.52 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 110055376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).