1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine

C17H29N3O — CID 111772018

IUPAC1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine
SMILESCCN/C(=N\CCC(C)c1ccc(OC)cc1)NC(C)C
InChIInChI=1S/C17H29N3O/c1-6-18-17(20-13(2)3)19-12-11-14(4)15-7-9-16(21-5)10-8-15/h7-10,13-14H,6,11-12H2,1-5H3,(H2,18,19,20)
InChIKeySGLUWZCQIBZUEH-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.15
Rot. Bonds7

About 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine

1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine (PubChem CID 111772018) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine
PubChem CID111772018
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine
SMILESCCN/C(=N\CCC(C)c1ccc(OC)cc1)NC(C)C
InChIInChI=1S/C17H29N3O/c1-6-18-17(20-13(2)3)19-12-11-14(4)15-7-9-16(21-5)10-8-15/h7-10,13-14H,6,11-12H2,1-5H3,(H2,18,19,20)
InChIKeySGLUWZCQIBZUEH-UHFFFAOYSA-N
XLogP3.15
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
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-2-[3-(4-methoxyphenyl)butyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111773924
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641230
1-ethyl-3-(2-ethylsulfonylethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641824
methyl 3-[[N-ethyl-N'-[3-(4-methoxyphenyl)butyl]carbamimidoyl]amino]propanoate
CID 111641564
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127351
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 111641223
N-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111125900
2-[4-(diethylamino)butyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111641841
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111641700
1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001632
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(5-methylhexan-2-yl)guanidine
CID 111204538
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-propan-2-ylguanidine
CID 111791997

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine?
The IUPAC name of 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine (CID 111772018) is 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine?
The canonical SMILES for 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine is CCN/C(=N\CCC(C)c1ccc(OC)cc1)NC(C)C.
What is the InChIKey of 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine?
The InChIKey is SGLUWZCQIBZUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-6-18-17(20-13(2)3)19-12-11-14(4)15-7-9-16(21-5)10-8-15/h7-10,13-14H,6,11-12H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine?
1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine has a molecular weight of 291.44 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-methoxyphenyl)butyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 111772018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).