2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C21H38IN5 — CID 111319219

IUPAC2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H37N5.HI/c1-6-22-21(24-20-10-12-26(13-11-20)17(2)3)23-15-18-8-7-9-19(14-18)16-25(4)5;/h7-9,14,17,20H,6,10-13,15-16H2,1-5H3,(H2,22,23,24);1H
InChIKeyNBMZWYFWOFLMSE-UHFFFAOYSA-N
MW487.47 g/mol
LogP3.29
Rot. Bonds7

About 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111319219) has the molecular formula C21H38IN5 and a molecular weight of 487.47 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111319219
Molecular FormulaC21H38IN5
Molecular Weight487.47 g/mol
Exact Mass487.22
IUPAC Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C21H37N5.HI/c1-6-22-21(24-20-10-12-26(13-11-20)17(2)3)23-15-18-8-7-9-19(14-18)16-25(4)5;/h7-9,14,17,20H,6,10-13,15-16H2,1-5H3,(H2,22,23,24);1H
InChIKeyNBMZWYFWOFLMSE-UHFFFAOYSA-N
XLogP3.29
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.29
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-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317537
2-[(3-butoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318069
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316730
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318929
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111316731
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316281
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795640
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317711
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316282
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111833433
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111995400

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111319219) is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN(C)C)c1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is NBMZWYFWOFLMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5.HI/c1-6-22-21(24-20-10-12-26(13-11-20)17(2)3)23-15-18-8-7-9-19(14-18)16-25(4)5;/h7-9,14,17,20H,6,10-13,15-16H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 487.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111319219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).