1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

C21H32N4O2 — CID 111190030

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)NC1CCC(O)CC1
InChIInChI=1S/C21H32N4O2/c1-2-22-21(24-18-9-11-19(26)12-10-18)23-14-16-5-7-17(8-6-16)15-25-13-3-4-20(25)27/h5-8,18-19,26H,2-4,9-15H2,1H3,(H2,22,23,24)
InChIKeyBAMIMZOZYXTLGZ-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.17
Rot. Bonds6

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111190030) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111190030
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)NC1CCC(O)CC1
InChIInChI=1S/C21H32N4O2/c1-2-22-21(24-18-9-11-19(26)12-10-18)23-14-16-5-7-17(8-6-16)15-25-13-3-4-20(25)27/h5-8,18-19,26H,2-4,9-15H2,1H3,(H2,22,23,24)
InChIKeyBAMIMZOZYXTLGZ-UHFFFAOYSA-N
XLogP2.17
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-3-(4-hydroxycyclohexyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111189767
1-ethyl-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111256231
1-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915048
1-ethyl-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111256230
1-cyclopropyl-3-ethyl-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110987807
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110985563
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111191000
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111000540
1-cyclopropyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110917870
1-cyclopropyl-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110989243
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111190744

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111190030) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)NC1CCC(O)CC1.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is BAMIMZOZYXTLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-2-22-21(24-18-9-11-19(26)12-10-18)23-14-16-5-7-17(8-6-16)15-25-13-3-4-20(25)27/h5-8,18-19,26H,2-4,9-15H2,1H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 372.51 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111190030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).