1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

C16H26ClN3O2 — CID 111822869

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC(CCO)CC(C)C)cc1Cl
InChIInChI=1S/C16H26ClN3O2/c1-11(2)8-12(6-7-21)10-19-16(18)20-13-4-5-15(22-3)14(17)9-13/h4-5,9,11-12,21H,6-8,10H2,1-3H3,(H3,18,19,20)
InChIKeyJBFAVENDXRWRLX-UHFFFAOYSA-N
MW327.86 g/mol
LogP3.12
Rot. Bonds8

About 1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (PubChem CID 111822869) has the molecular formula C16H26ClN3O2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
PubChem CID111822869
Molecular FormulaC16H26ClN3O2
Molecular Weight327.86 g/mol
Exact Mass327.17
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC(CCO)CC(C)C)cc1Cl
InChIInChI=1S/C16H26ClN3O2/c1-11(2)8-12(6-7-21)10-19-16(18)20-13-4-5-15(22-3)14(17)9-13/h4-5,9,11-12,21H,6-8,10H2,1-3H3,(H3,18,19,20)
InChIKeyJBFAVENDXRWRLX-UHFFFAOYSA-N
XLogP3.12
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111822828
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]guanidine
CID 111070666
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033100
1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111026154
1-(3-chloro-4-methoxyphenyl)-2-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824580
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-[2-(2,3-dihydroindol-1-yl)propyl]guanidine
CID 111067812
1-(3-chloro-4-methoxyphenyl)-2-[2-(2,3-dihydroindol-1-yl)propyl]guanidine;hydroiodide
CID 111067811

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine (CID 111822869) is 1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is COc1ccc(N/C(N)=N/CC(CCO)CC(C)C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
The InChIKey is JBFAVENDXRWRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O2/c1-11(2)8-12(6-7-21)10-19-16(18)20-13-4-5-15(22-3)14(17)9-13/h4-5,9,11-12,21H,6-8,10H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine has a molecular weight of 327.86 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine is sourced from PubChem (CID 111822869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).