1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

C22H37N3O4 — CID 109476609

IUPAC1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCC1(CCO)CCCCC1
InChIInChI=1S/C22H37N3O4/c1-5-23-21(25-16-22(11-12-26)9-7-6-8-10-22)24-15-17-13-19(28-3)20(29-4)14-18(17)27-2/h13-14,26H,5-12,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyVEMSMQKLJCKBKC-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.10
Rot. Bonds10

About 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 109476609) has the molecular formula C22H37N3O4 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID109476609
Molecular FormulaC22H37N3O4
Molecular Weight407.56 g/mol
Exact Mass407.28
IUPAC Name1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCC1(CCO)CCCCC1
InChIInChI=1S/C22H37N3O4/c1-5-23-21(25-16-22(11-12-26)9-7-6-8-10-22)24-15-17-13-19(28-3)20(29-4)14-18(17)27-2/h13-14,26H,5-12,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyVEMSMQKLJCKBKC-UHFFFAOYSA-N
XLogP3.10
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109477962
1-(cyclopropylmethyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368242
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477915
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477416
2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109478236
1-ethyl-3-prop-2-ynyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368116
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine
CID 109476896
methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 109477371
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 109477212
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109478017
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476525
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 109478085

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 109476609) is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCC1(CCO)CCCCC1.
What is the InChIKey of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is VEMSMQKLJCKBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O4/c1-5-23-21(25-16-22(11-12-26)9-7-6-8-10-22)24-15-17-13-19(28-3)20(29-4)14-18(17)27-2/h13-14,26H,5-12,15-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 407.56 g/mol, XLogP of 3.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 109476609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).