tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate

C22H35ClN4O3 — CID 111993307

IUPACtert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H35ClN4O3/c1-5-24-20(25-14-19(28)17-8-6-7-9-18(17)23)26-15-10-12-16(13-11-15)27-21(29)30-22(2,3)4/h6-9,15-16,19,28H,5,10-14H2,1-4H3,(H,27,29)(H2,24,25,26)
InChIKeySQXRHSHRUKFDNV-UHFFFAOYSA-N
MW439.00 g/mol
LogP3.76
Rot. Bonds6

About tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate (PubChem CID 111993307) has the molecular formula C22H35ClN4O3 and a molecular weight of 439.00 g/mol. Its IUPAC name is tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate
PubChem CID111993307
Molecular FormulaC22H35ClN4O3
Molecular Weight439.00 g/mol
Exact Mass438.24
IUPAC Nametert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H35ClN4O3/c1-5-24-20(25-14-19(28)17-8-6-7-9-18(17)23)26-15-10-12-16(13-11-15)27-21(29)30-22(2,3)4/h6-9,15-16,19,28H,5,10-14H2,1-4H3,(H,27,29)(H2,24,25,26)
InChIKeySQXRHSHRUKFDNV-UHFFFAOYSA-N
XLogP3.76
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 53.76
H-Bond Donors ≤ 54
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 N-[4-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 111993137
tert-butyl N-[3-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111999225
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111755216
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111998580
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111994176
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111993943
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111760340
tert-butyl N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111999099
tert-butyl N-[4-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 110055376
ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate
CID 111991757
tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide
CID 109405486
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111999455

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate (CID 111993307) is tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate is CCN/C(=N\CC(O)c1ccccc1Cl)NC1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate?
The InChIKey is SQXRHSHRUKFDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN4O3/c1-5-24-20(25-14-19(28)17-8-6-7-9-18(17)23)26-15-10-12-16(13-11-15)27-21(29)30-22(2,3)4/h6-9,15-16,19,28H,5,10-14H2,1-4H3,(H,27,29)(H2,24,25,26).
What are the key properties of tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate has a molecular weight of 439.00 g/mol, XLogP of 3.76, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 111993307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).