1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide

C22H35IN4O — CID 119155904

IUPAC1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCc2ccccc21)NCC1(N2CCCC2)CCOCC1.I
InChIInChI=1S/C22H34N4O.HI/c1-23-21(24-16-19-9-8-18-6-2-3-7-20(18)19)25-17-22(10-14-27-15-11-22)26-12-4-5-13-26;/h2-3,6-7,19H,4-5,8-17H2,1H3,(H2,23,24,25);1H
InChIKeyQBRYOYJHBUFIIS-UHFFFAOYSA-N
MW498.45 g/mol
LogP3.14
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 119155904) has the molecular formula C22H35IN4O and a molecular weight of 498.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID119155904
Molecular FormulaC22H35IN4O
Molecular Weight498.45 g/mol
Exact Mass498.19
IUPAC Name1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCc2ccccc21)NCC1(N2CCCC2)CCOCC1.I
InChIInChI=1S/C22H34N4O.HI/c1-23-21(24-16-19-9-8-18-6-2-3-7-20(18)19)25-17-22(10-14-27-15-11-22)26-12-4-5-13-26;/h2-3,6-7,19H,4-5,8-17H2,1H3,(H2,23,24,25);1H
InChIKeyQBRYOYJHBUFIIS-UHFFFAOYSA-N
XLogP3.14
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 119140323
1-(2,3-dihydro-1H-inden-1-ylmethyl)-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine
CID 119155903
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111839301
2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111838498
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111375347
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111313800
N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111545607
2-methyl-1-propyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111836461
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834817
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111836607
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)acetamide
CID 97149001
1-(cyclopropylmethyl)-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111870531

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide (CID 119155904) is 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CCc2ccccc21)NCC1(N2CCCC2)CCOCC1.I.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is QBRYOYJHBUFIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O.HI/c1-23-21(24-16-19-9-8-18-6-2-3-7-20(18)19)25-17-22(10-14-27-15-11-22)26-12-4-5-13-26;/h2-3,6-7,19H,4-5,8-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 498.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119155904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).