1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

C22H40N4O — CID 111714623

IUPAC1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN(C)CC)c1)NCC(CCO)CC(C)C
InChIInChI=1S/C22H40N4O/c1-6-23-22(25-16-20(11-12-27)13-18(3)4)24-15-19-9-8-10-21(14-19)17-26(5)7-2/h8-10,14,18,20,27H,6-7,11-13,15-17H2,1-5H3,(H2,23,24,25)
InChIKeyQCETYGCXLOSHAI-UHFFFAOYSA-N
MW376.59 g/mol
LogP3.24
Rot. Bonds12

About 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (PubChem CID 111714623) has the molecular formula C22H40N4O and a molecular weight of 376.59 g/mol. Its IUPAC name is 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
PubChem CID111714623
Molecular FormulaC22H40N4O
Molecular Weight376.59 g/mol
Exact Mass376.32
IUPAC Name1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN(C)CC)c1)NCC(CCO)CC(C)C
InChIInChI=1S/C22H40N4O/c1-6-23-22(25-16-20(11-12-27)13-18(3)4)24-15-19-9-8-10-21(14-19)17-26(5)7-2/h8-10,14,18,20,27H,6-7,11-13,15-17H2,1-5H3,(H2,23,24,25)
InChIKeyQCETYGCXLOSHAI-UHFFFAOYSA-N
XLogP3.24
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 53.24
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-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714656
N-[3-[[[ethylamino-[[2-(2-hydroxyethyl)-4-methylpentyl]amino]methylidene]amino]methyl]phenyl]acetamide
CID 111714652
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715710
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-propylguanidine
CID 111227213
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714749
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178913
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111715153
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-ethylbutyl)guanidine;hydroiodide
CID 111891714
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714552
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715620
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111715514
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111715494

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (CID 111714623) is 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is CCN/C(=N\Cc1cccc(CN(C)CC)c1)NCC(CCO)CC(C)C.
What is the InChIKey of 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The InChIKey is QCETYGCXLOSHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O/c1-6-23-22(25-16-20(11-12-27)13-18(3)4)24-15-19-9-8-10-21(14-19)17-26(5)7-2/h8-10,14,18,20,27H,6-7,11-13,15-17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine has a molecular weight of 376.59 g/mol, XLogP of 3.24, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is sourced from PubChem (CID 111714623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).