2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine

C21H29N3O2 — CID 111044090

IUPAC2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H29N3O2/c1-17(2)24-21(22)23-14-6-7-15-25-19-10-12-20(13-11-19)26-16-18-8-4-3-5-9-18/h3-5,8-13,17H,6-7,14-16H2,1-2H3,(H3,22,23,24)
InChIKeyMKDHJAWOEIGCSB-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.74
Rot. Bonds10

About 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine

2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine (PubChem CID 111044090) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine
PubChem CID111044090
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H29N3O2/c1-17(2)24-21(22)23-14-6-7-15-25-19-10-12-20(13-11-19)26-16-18-8-4-3-5-9-18/h3-5,8-13,17H,6-7,14-16H2,1-2H3,(H3,22,23,24)
InChIKeyMKDHJAWOEIGCSB-UHFFFAOYSA-N
XLogP3.74
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.74
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-(2-phenoxyethyl)-1-propan-2-ylguanidine
CID 62361568
2-[3-(2-phenylmethoxyethoxy)propyl]-1-propan-2-ylguanidine;hydroiodide
CID 110018543
2-[4-(4-phenylmethoxyphenoxy)butyl]-1-prop-2-enylguanidine
CID 136677997
3-(4-phenylmethoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 13338480
1-propan-2-yl-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine
CID 111071967
2-[3-(dibenzylamino)propyl]-1-propan-2-ylguanidine
CID 111722085
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine
CID 111049510
2-(3-phenylsulfanylpropyl)-1-propan-2-ylguanidine;hydroiodide
CID 111027093
1-(1-methoxypropan-2-yl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054295
2-(3-anilinopropyl)-1-propan-2-ylguanidine;hydroiodide
CID 111088147
2-[4-(4-fluorophenoxy)butyl]-1-phenylguanidine
CID 110925211

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine (CID 111044090) is 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine is CC(C)N/C(N)=N/CCCCOc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine?
The InChIKey is MKDHJAWOEIGCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-17(2)24-21(22)23-14-6-7-15-25-19-10-12-20(13-11-19)26-16-18-8-4-3-5-9-18/h3-5,8-13,17H,6-7,14-16H2,1-2H3,(H3,22,23,24).
What are the key properties of 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine?
2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine has a molecular weight of 355.48 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 111044090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).