1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide

C21H29IN4O — CID 111852495

IUPAC1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)nc1)NCC1(c2ccccc2)CCCC1.I
InChIInChI=1S/C21H28N4O.HI/c1-22-20(24-15-17-10-11-19(26-2)23-14-17)25-16-21(12-6-7-13-21)18-8-4-3-5-9-18;/h3-5,8-11,14H,6-7,12-13,15-16H2,1-2H3,(H2,22,24,25);1H
InChIKeyYTBHUNUMKKINNZ-UHFFFAOYSA-N
MW480.39 g/mol
LogP3.89
Rot. Bonds6

About 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide

1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111852495) has the molecular formula C21H29IN4O and a molecular weight of 480.39 g/mol. Its IUPAC name is 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111852495
Molecular FormulaC21H29IN4O
Molecular Weight480.39 g/mol
Exact Mass480.14
IUPAC Name1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)nc1)NCC1(c2ccccc2)CCCC1.I
InChIInChI=1S/C21H28N4O.HI/c1-22-20(24-15-17-10-11-19(26-2)23-14-17)25-16-21(12-6-7-13-21)18-8-4-3-5-9-18;/h3-5,8-11,14H,6-7,12-13,15-16H2,1-2H3,(H2,22,24,25);1H
InChIKeyYTBHUNUMKKINNZ-UHFFFAOYSA-N
XLogP3.89
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.89
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-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111638563
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856409
1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 110954680
2-methyl-1-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852666
1-[(4-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111183561
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111638172
N-methyl-4-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111852715
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856199
1-(cyclopropylmethyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111870451
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948242
1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952307
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855737

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (CID 111852495) is 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(OC)nc1)NCC1(c2ccccc2)CCCC1.I.
What is the InChIKey of 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is YTBHUNUMKKINNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.HI/c1-22-20(24-15-17-10-11-19(26-2)23-14-17)25-16-21(12-6-7-13-21)18-8-4-3-5-9-18;/h3-5,8-11,14H,6-7,12-13,15-16H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111852495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).