1-(3-ethoxypropyl)-3-[(3-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine

C21H35N3O3 — CID 111464786

IUPAC1-(3-ethoxypropyl)-3-[(3-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC1CCCC(O)C1
InChIInChI=1S/C21H35N3O3/c1-3-27-13-5-12-22-21(24-16-18-6-4-7-19(25)14-18)23-15-17-8-10-20(26-2)11-9-17/h8-11,18-19,25H,3-7,12-16H2,1-2H3,(H2,22,23,24)
InChIKeyONOHCIGXDOWWJE-UHFFFAOYSA-N
MW377.53 g/mol
LogP2.71
Rot. Bonds10

About 1-(3-ethoxypropyl)-3-[(3-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine

1-(3-ethoxypropyl)-3-[(3-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 111464786) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[(3-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[(3-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
PubChem CID111464786
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name1-(3-ethoxypropyl)-3-[(3-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC1CCCC(O)C1
InChIInChI=1S/C21H35N3O3/c1-3-27-13-5-12-22-21(24-16-18-6-4-7-19(25)14-18)23-15-17-8-10-20(26-2)11-9-17/h8-11,18-19,25H,3-7,12-16H2,1-2H3,(H2,22,23,24)
InChIKeyONOHCIGXDOWWJE-UHFFFAOYSA-N
XLogP2.71
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-ethoxypropyl)-3-[(3-hydroxycyclopentyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110062404
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
2-cyclopentyl-N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 110927875
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110926506
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 95781624
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]guanidine;hydroiodide
CID 111800081
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 110924701
1-(2-cyclopentyl-2-hydroxyethyl)-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111427124
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928006
N-cyclopropyl-2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 110913899

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[(3-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-[(3-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine (CID 111464786) is 1-(3-ethoxypropyl)-3-[(3-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[(3-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[(3-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC1CCCC(O)C1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[(3-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is ONOHCIGXDOWWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-3-27-13-5-12-22-21(24-16-18-6-4-7-19(25)14-18)23-15-17-8-10-20(26-2)11-9-17/h8-11,18-19,25H,3-7,12-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(3-ethoxypropyl)-3-[(3-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine?
1-(3-ethoxypropyl)-3-[(3-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 377.53 g/mol, XLogP of 2.71, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[(3-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111464786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).