1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

C22H44N4O2 — CID 111715584

IUPAC1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCC(CCO)CC(C)C
InChIInChI=1S/C22H44N4O2/c1-4-23-21(24-17-20(8-13-27)16-19(2)3)25-18-22(9-6-5-7-10-22)26-11-14-28-15-12-26/h19-20,27H,4-18H2,1-3H3,(H2,23,24,25)
InChIKeyPMMVKZIBLHMSJY-UHFFFAOYSA-N
MW396.62 g/mol
LogP2.62
Rot. Bonds10

About 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111715584) has the molecular formula C22H44N4O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111715584
Molecular FormulaC22H44N4O2
Molecular Weight396.62 g/mol
Exact Mass396.35
IUPAC Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCC(CCO)CC(C)C
InChIInChI=1S/C22H44N4O2/c1-4-23-21(24-17-20(8-13-27)16-19(2)3)25-18-22(9-6-5-7-10-22)26-11-14-28-15-12-26/h19-20,27H,4-18H2,1-3H3,(H2,23,24,25)
InChIKeyPMMVKZIBLHMSJY-UHFFFAOYSA-N
XLogP2.62
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 52.62
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

1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-prop-2-ynylguanidine
CID 111003779
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003701
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111989678
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111628914
1-tert-butyl-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 110966203
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972461
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111998706
1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003631
1-ethyl-3-(2-methylpropyl)-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111179588
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003667
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003490
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111714806

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (CID 111715584) is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCC(CCO)CC(C)C.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The InChIKey is PMMVKZIBLHMSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O2/c1-4-23-21(24-17-20(8-13-27)16-19(2)3)25-18-22(9-6-5-7-10-22)26-11-14-28-15-12-26/h19-20,27H,4-18H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 396.62 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111715584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).