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

C23H38N4O — CID 111190014

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC(C)C1)NC1CCC(O)CC1
InChIInChI=1S/C23H38N4O/c1-3-24-23(26-21-10-12-22(28)13-11-21)25-15-19-8-4-5-9-20(19)17-27-14-6-7-18(2)16-27/h4-5,8-9,18,21-22,28H,3,6-7,10-17H2,1-2H3,(H2,24,25,26)
InChIKeyHQIAQCIYLBHSBO-UHFFFAOYSA-N
MW386.58 g/mol
LogP3.28
Rot. Bonds6

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

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111190014) has the molecular formula C23H38N4O and a molecular weight of 386.58 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111190014
Molecular FormulaC23H38N4O
Molecular Weight386.58 g/mol
Exact Mass386.30
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC(C)C1)NC1CCC(O)CC1
InChIInChI=1S/C23H38N4O/c1-3-24-23(26-21-10-12-22(28)13-11-21)25-15-19-8-4-5-9-20(19)17-27-14-6-7-18(2)16-27/h4-5,8-9,18,21-22,28H,3,6-7,10-17H2,1-2H3,(H2,24,25,26)
InChIKeyHQIAQCIYLBHSBO-UHFFFAOYSA-N
XLogP3.28
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.28
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

2-[[2-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190837
1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-ynylguanidine
CID 111849934
1-ethyl-3-(4-methylcyclohexyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111257141
1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028751
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111189167
1-cyclopentyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine
CID 110990679
1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906434
1-cyclopropyl-3-ethyl-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110989525
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111190364
1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318365
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375660
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111189862

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111190014) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CN1CCCC(C)C1)NC1CCC(O)CC1.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is HQIAQCIYLBHSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O/c1-3-24-23(26-21-10-12-22(28)13-11-21)25-15-19-8-4-5-9-20(19)17-27-14-6-7-18(2)16-27/h4-5,8-9,18,21-22,28H,3,6-7,10-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 386.58 g/mol, XLogP of 3.28, 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-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111190014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).