1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine

C22H40N4O2 — CID 109491995

IUPAC1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCCCCN(CC)CC
InChIInChI=1S/C22H40N4O2/c1-6-23-22(24-14-9-10-15-26(7-2)8-3)25-17-21(27)19-12-11-13-20(16-19)28-18(4)5/h11-13,16,18,21,27H,6-10,14-15,17H2,1-5H3,(H2,23,24,25)
InChIKeyCSXUNEMJXLBYCN-UHFFFAOYSA-N
MW392.59 g/mol
LogP3.18
Rot. Bonds13

About 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine

1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine (PubChem CID 109491995) has the molecular formula C22H40N4O2 and a molecular weight of 392.59 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
PubChem CID109491995
Molecular FormulaC22H40N4O2
Molecular Weight392.59 g/mol
Exact Mass392.32
IUPAC Name1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCCCCN(CC)CC
InChIInChI=1S/C22H40N4O2/c1-6-23-22(24-14-9-10-15-26(7-2)8-3)25-17-21(27)19-12-11-13-20(16-19)28-18(4)5/h11-13,16,18,21,27H,6-10,14-15,17H2,1-5H3,(H2,23,24,25)
InChIKeyCSXUNEMJXLBYCN-UHFFFAOYSA-N
XLogP3.18
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 53.18
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-[2-[butyl(methyl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491384
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 109491751
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 109491633
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491190
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 109492032
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109491507
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-pentylguanidine
CID 111760621
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 109491160
N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 109492004
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491491
1-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 109491262
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-pentylguanidine
CID 109493575

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The IUPAC name of 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine (CID 109491995) is 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine is CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCCCCN(CC)CC.
What is the InChIKey of 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The InChIKey is CSXUNEMJXLBYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O2/c1-6-23-22(24-14-9-10-15-26(7-2)8-3)25-17-21(27)19-12-11-13-20(16-19)28-18(4)5/h11-13,16,18,21,27H,6-10,14-15,17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine?
1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine has a molecular weight of 392.59 g/mol, XLogP of 3.18, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine is sourced from PubChem (CID 109491995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).