1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine

C20H35N3O3 — CID 111238693

IUPAC1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
SMILESCCCCOCCCN/C(=N/CC(O)COCc1ccccc1)NCC
InChIInChI=1S/C20H35N3O3/c1-3-5-13-25-14-9-12-22-20(21-4-2)23-15-19(24)17-26-16-18-10-7-6-8-11-18/h6-8,10-11,19,24H,3-5,9,12-17H2,1-2H3,(H2,21,22,23)
InChIKeyDYBVUUVBUPQPHS-UHFFFAOYSA-N
MW365.52 g/mol
LogP2.33
Rot. Bonds14

About 1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine

1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine (PubChem CID 111238693) has the molecular formula C20H35N3O3 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
PubChem CID111238693
Molecular FormulaC20H35N3O3
Molecular Weight365.52 g/mol
Exact Mass365.27
IUPAC Name1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
SMILESCCCCOCCCN/C(=N/CC(O)COCc1ccccc1)NCC
InChIInChI=1S/C20H35N3O3/c1-3-5-13-25-14-9-12-22-20(21-4-2)23-15-19(24)17-26-16-18-10-7-6-8-11-18/h6-8,10-11,19,24H,3-5,9,12-17H2,1-2H3,(H2,21,22,23)
InChIKeyDYBVUUVBUPQPHS-UHFFFAOYSA-N
XLogP2.33
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111151842
1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 110964785
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000790
2-[[ethylamino-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035703
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111017379
2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111239439
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417508
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 109409922
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180121
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 109495228
1-ethyl-2-[2-hydroxy-3-(1-phenylethoxy)propyl]-3-pentylguanidine;hydroiodide
CID 111130459
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180120

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine (CID 111238693) is 1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine is CCCCOCCCN/C(=N/CC(O)COCc1ccccc1)NCC.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine?
The InChIKey is DYBVUUVBUPQPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3/c1-3-5-13-25-14-9-12-22-20(21-4-2)23-15-19(24)17-26-16-18-10-7-6-8-11-18/h6-8,10-11,19,24H,3-5,9,12-17H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine?
1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine has a molecular weight of 365.52 g/mol, XLogP of 2.33, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine is sourced from PubChem (CID 111238693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).