1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine

C14H22ClN3O2 — CID 111026154

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCCOC(C)C)cc1Cl
InChIInChI=1S/C14H22ClN3O2/c1-10(2)20-8-4-7-17-14(16)18-11-5-6-13(19-3)12(15)9-11/h5-6,9-10H,4,7-8H2,1-3H3,(H3,16,17,18)
InChIKeyIICQYJLVOYBPAG-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.89
Rot. Bonds7

About 1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine

1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine (PubChem CID 111026154) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine
PubChem CID111026154
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCCOC(C)C)cc1Cl
InChIInChI=1S/C14H22ClN3O2/c1-10(2)20-8-4-7-17-14(16)18-11-5-6-13(19-3)12(15)9-11/h5-6,9-10H,4,7-8H2,1-3H3,(H3,16,17,18)
InChIKeyIICQYJLVOYBPAG-UHFFFAOYSA-N
XLogP2.89
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111080317
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111075928
2-[2-(2-butoxyethoxy)ethyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111821820
1-(3-chloro-4-methoxyphenyl)-2-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111811222
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033100
1-(3-chloro-4-methoxyphenyl)-2-(2-cyclopropylethyl)guanidine
CID 119147887
1-(3-chloro-4-methoxyphenyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111818606

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine (CID 111026154) is 1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine is COc1ccc(N/C(N)=N/CCCOC(C)C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine?
The InChIKey is IICQYJLVOYBPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-10(2)20-8-4-7-17-14(16)18-11-5-6-13(19-3)12(15)9-11/h5-6,9-10H,4,7-8H2,1-3H3,(H3,16,17,18).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine?
1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine has a molecular weight of 299.80 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-(3-propan-2-yloxypropyl)guanidine is sourced from PubChem (CID 111026154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).