1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine

C18H31N3O — CID 111822740

IUPAC1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine
SMILESCCCC(CCO)C/N=C(\N)Nc1ccc(C(C)CC)cc1
InChIInChI=1S/C18H31N3O/c1-4-6-15(11-12-22)13-20-18(19)21-17-9-7-16(8-10-17)14(3)5-2/h7-10,14-15,22H,4-6,11-13H2,1-3H3,(H3,19,20,21)
InChIKeyRZFHHXARKHUJOK-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.73
Rot. Bonds9

About 1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine

1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine (PubChem CID 111822740) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine
PubChem CID111822740
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine
SMILESCCCC(CCO)C/N=C(\N)Nc1ccc(C(C)CC)cc1
InChIInChI=1S/C18H31N3O/c1-4-6-15(11-12-22)13-20-18(19)21-17-9-7-16(8-10-17)14(3)5-2/h7-10,14-15,22H,4-6,11-13H2,1-3H3,(H3,19,20,21)
InChIKeyRZFHHXARKHUJOK-UHFFFAOYSA-N
XLogP3.73
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.73
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

2-[2-(2-hydroxyethyl)pentyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111822706
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
1-(4-butan-2-ylphenyl)-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111058194
1-(4-butan-2-ylphenyl)-2-prop-2-ynylguanidine;hydroiodide
CID 111031547
N-[4-[2-[[amino-(4-butan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086193
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070216
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070215
1-(4-butan-2-ylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111088612
1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111822828
1-(4-butan-2-ylphenyl)-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111815480
1-(4-butan-2-ylphenyl)-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111087548

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine (CID 111822740) is 1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine is CCCC(CCO)C/N=C(\N)Nc1ccc(C(C)CC)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine?
The InChIKey is RZFHHXARKHUJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-4-6-15(11-12-22)13-20-18(19)21-17-9-7-16(8-10-17)14(3)5-2/h7-10,14-15,22H,4-6,11-13H2,1-3H3,(H3,19,20,21).
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine?
1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine has a molecular weight of 305.47 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[2-(2-hydroxyethyl)pentyl]guanidine is sourced from PubChem (CID 111822740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).