1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide

C22H33IN4O — CID 111989460

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)NC1C2CCOC2C1(C)C.I
InChIInChI=1S/C22H32N4O.HI/c1-4-23-21(26-19-17-11-13-27-20(17)22(19,2)3)24-12-7-8-15-14-25-18-10-6-5-9-16(15)18;/h5-6,9-10,14,17,19-20,25H,4,7-8,11-13H2,1-3H3,(H2,23,24,26);1H
InChIKeyQILYUDTYCYPLJS-UHFFFAOYSA-N
MW496.44 g/mol
LogP4.09
Rot. Bonds6

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111989460) has the molecular formula C22H33IN4O and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide
PubChem CID111989460
Molecular FormulaC22H33IN4O
Molecular Weight496.44 g/mol
Exact Mass496.17
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1c[nH]c2ccccc12)NC1C2CCOC2C1(C)C.I
InChIInChI=1S/C22H32N4O.HI/c1-4-23-21(26-19-17-11-13-27-20(17)22(19,2)3)24-12-7-8-15-14-25-18-10-6-5-9-16(15)18;/h5-6,9-10,14,17,19-20,25H,4,7-8,11-13H2,1-3H3,(H2,23,24,26);1H
InChIKeyQILYUDTYCYPLJS-UHFFFAOYSA-N
XLogP4.09
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(1H-indol-3-yl)propyl]guanidine
CID 111979481
(1R,5S,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 100909893
(1S,5R,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 97043722
1-(1-butylpiperidin-4-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide
CID 111984660
1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 111984624
1-cyclopentyl-3-ethyl-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 110990949
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(2-hydroxy-2-phenylethyl)guanidine;hydroiodide
CID 119153122
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111755861
N-cyclopropyl-3-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide
CID 111985074
2-[4-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 111984330
1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111983640
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine;hydroiodide
CID 119153082

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide (CID 111989460) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1c[nH]c2ccccc12)NC1C2CCOC2C1(C)C.I.
What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide?
The InChIKey is QILYUDTYCYPLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O.HI/c1-4-23-21(26-19-17-11-13-27-20(17)22(19,2)3)24-12-7-8-15-14-25-18-10-6-5-9-16(15)18;/h5-6,9-10,14,17,19-20,25H,4,7-8,11-13H2,1-3H3,(H2,23,24,26);1H.
What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111989460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).