2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

C17H28IN3O — CID 111234708

IUPAC2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)CCC2)NC(C)COC.I
InChIInChI=1S/C17H27N3O.HI/c1-4-18-17(20-13(2)12-21-3)19-11-14-8-9-15-6-5-7-16(15)10-14;/h8-10,13H,4-7,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyQCMQSBWTLHPGQA-UHFFFAOYSA-N
MW417.34 g/mol
LogP2.88
Rot. Bonds6

About 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111234708) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111234708
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)CCC2)NC(C)COC.I
InChIInChI=1S/C17H27N3O.HI/c1-4-18-17(20-13(2)12-21-3)19-11-14-8-9-15-6-5-7-16(15)10-14;/h8-10,13H,4-7,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyQCMQSBWTLHPGQA-UHFFFAOYSA-N
XLogP2.88
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 52.88
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111773899
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234842
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237813
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235713
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111235297
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237549
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236465
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111237217
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236003
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111237690
4-[[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]benzamide
CID 111235117

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111234708) is 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)CCC2)NC(C)COC.I.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is QCMQSBWTLHPGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-4-18-17(20-13(2)12-21-3)19-11-14-8-9-15-6-5-7-16(15)10-14;/h8-10,13H,4-7,11-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111234708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).