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

C21H35N3O — CID 111715390

IUPAC1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCC(CCO)CC(C)C
InChIInChI=1S/C21H35N3O/c1-4-22-20(23-15-18(10-13-25)14-17(2)3)24-16-21(11-12-21)19-8-6-5-7-9-19/h5-9,17-18,25H,4,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyQUHXQNKOJYAYGG-UHFFFAOYSA-N
MW345.53 g/mol
LogP3.32
Rot. Bonds10

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

1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-phenylcyclopropyl)methyl]guanidine (PubChem CID 111715390) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-phenylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
PubChem CID111715390
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC Name1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCC(CCO)CC(C)C
InChIInChI=1S/C21H35N3O/c1-4-22-20(23-15-18(10-13-25)14-17(2)3)24-16-21(11-12-21)19-8-6-5-7-9-19/h5-9,17-18,25H,4,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyQUHXQNKOJYAYGG-UHFFFAOYSA-N
XLogP3.32
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111714806
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111715478
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 109410657
methyl 3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]-2-methylpropanoate
CID 111855798
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-ynylguanidine
CID 111848565
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-prop-2-enylguanidine
CID 110982843
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(2-methylpropyl)guanidine
CID 111714547
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111712278
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855818
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111715514
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999914

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-phenylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-phenylcyclopropyl)methyl]guanidine (CID 111715390) is 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-phenylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-phenylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-phenylcyclopropyl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CC1)NCC(CCO)CC(C)C.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-phenylcyclopropyl)methyl]guanidine?
The InChIKey is QUHXQNKOJYAYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O/c1-4-22-20(23-15-18(10-13-25)14-17(2)3)24-16-21(11-12-21)19-8-6-5-7-9-19/h5-9,17-18,25H,4,10-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-phenylcyclopropyl)methyl]guanidine?
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-phenylcyclopropyl)methyl]guanidine has a molecular weight of 345.53 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-phenylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111715390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).