1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide

C24H37IN6O — CID 111308979

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccnc(N(C)C)c1)NCC(c1ccc(OC)cc1)N1CCCCC1.I
InChIInChI=1S/C24H36N6O.HI/c1-25-24(27-17-19-12-13-26-23(16-19)29(2)3)28-18-22(30-14-6-5-7-15-30)20-8-10-21(31-4)11-9-20;/h8-13,16,22H,5-7,14-15,17-18H2,1-4H3,(H2,25,27,28);1H
InChIKeyLNDRGVBYOGJJRY-UHFFFAOYSA-N
MW552.51 g/mol
LogP3.67
Rot. Bonds8

About 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111308979) has the molecular formula C24H37IN6O and a molecular weight of 552.51 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111308979
Molecular FormulaC24H37IN6O
Molecular Weight552.51 g/mol
Exact Mass552.21
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccnc(N(C)C)c1)NCC(c1ccc(OC)cc1)N1CCCCC1.I
InChIInChI=1S/C24H36N6O.HI/c1-25-24(27-17-19-12-13-26-23(16-19)29(2)3)28-18-22(30-14-6-5-7-15-30)20-8-10-21(31-4)11-9-20;/h8-13,16,22H,5-7,14-15,17-18H2,1-4H3,(H2,25,27,28);1H
InChIKeyLNDRGVBYOGJJRY-UHFFFAOYSA-N
XLogP3.67
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291390
1-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111308704
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111308686
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111292058
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111795437
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291994
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967382
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111308989
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111249600
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111291607
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707361
1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111310091

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111308979) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccnc(N(C)C)c1)NCC(c1ccc(OC)cc1)N1CCCCC1.I.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is LNDRGVBYOGJJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O.HI/c1-25-24(27-17-19-12-13-26-23(16-19)29(2)3)28-18-22(30-14-6-5-7-15-30)20-8-10-21(31-4)11-9-20;/h8-13,16,22H,5-7,14-15,17-18H2,1-4H3,(H2,25,27,28);1H.
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 552.51 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111308979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).