1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine

C22H38N4O — CID 111222771

IUPAC1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCc1ccccc1CN(C)C1CCCCC1
InChIInChI=1S/C22H38N4O/c1-4-27-16-10-15-24-22(23-2)25-17-19-11-8-9-12-20(19)18-26(3)21-13-6-5-7-14-21/h8-9,11-12,21H,4-7,10,13-18H2,1-3H3,(H2,23,24,25)
InChIKeyPEOWPKFYMFQJRU-UHFFFAOYSA-N
MW374.57 g/mol
LogP3.54
Rot. Bonds10

About 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine

1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine (PubChem CID 111222771) has the molecular formula C22H38N4O and a molecular weight of 374.57 g/mol. Its IUPAC name is 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
PubChem CID111222771
Molecular FormulaC22H38N4O
Molecular Weight374.57 g/mol
Exact Mass374.30
IUPAC Name1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCc1ccccc1CN(C)C1CCCCC1
InChIInChI=1S/C22H38N4O/c1-4-27-16-10-15-24-22(23-2)25-17-19-11-8-9-12-20(19)18-26(3)21-13-6-5-7-14-21/h8-9,11-12,21H,4-7,10,13-18H2,1-3H3,(H2,23,24,25)
InChIKeyPEOWPKFYMFQJRU-UHFFFAOYSA-N
XLogP3.54
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896890
1-(3-ethoxypropyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111222244
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906449
1-(4-ethoxybutyl)-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111943914
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110983297
1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111575926
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111564043
1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111223679
1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111223678
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111223273
1-(3-ethoxypropyl)-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111222302
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934758

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine (CID 111222771) is 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine is CCOCCCN/C(=N\C)NCc1ccccc1CN(C)C1CCCCC1.
What is the InChIKey of 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
The InChIKey is PEOWPKFYMFQJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O/c1-4-27-16-10-15-24-22(23-2)25-17-19-11-8-9-12-20(19)18-26(3)21-13-6-5-7-14-21/h8-9,11-12,21H,4-7,10,13-18H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine?
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine has a molecular weight of 374.57 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine is sourced from PubChem (CID 111222771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).