1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C23H29IN4O2 — CID 111564551

IUPAC1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(C#N)c1)NCc1cccc(OC)c1OC1CCCC1.I
InChIInChI=1S/C23H28N4O2.HI/c1-25-23(26-15-18-8-5-7-17(13-18)14-24)27-16-19-9-6-12-21(28-2)22(19)29-20-10-3-4-11-20;/h5-9,12-13,20H,3-4,10-11,15-16H2,1-2H3,(H2,25,26,27);1H
InChIKeyUYDSNCODNQMZOD-UHFFFAOYSA-N
MW520.42 g/mol
LogP4.37
Rot. Bonds7

About 1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111564551) has the molecular formula C23H29IN4O2 and a molecular weight of 520.42 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111564551
Molecular FormulaC23H29IN4O2
Molecular Weight520.42 g/mol
Exact Mass520.13
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(C#N)c1)NCc1cccc(OC)c1OC1CCCC1.I
InChIInChI=1S/C23H28N4O2.HI/c1-25-23(26-15-18-8-5-7-17(13-18)14-24)27-16-19-9-6-12-21(28-2)22(19)29-20-10-3-4-11-20;/h5-9,12-13,20H,3-4,10-11,15-16H2,1-2H3,(H2,25,26,27);1H
InChIKeyUYDSNCODNQMZOD-UHFFFAOYSA-N
XLogP4.37
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.42
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111564386
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111564642
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111564302
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111564501
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111564746
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111564256
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111564640
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111564819
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111985678
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111564365
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111564784
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111564820

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111564551) is 1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(C#N)c1)NCc1cccc(OC)c1OC1CCCC1.I.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is UYDSNCODNQMZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2.HI/c1-25-23(26-15-18-8-5-7-17(13-18)14-24)27-16-19-9-6-12-21(28-2)22(19)29-20-10-3-4-11-20;/h5-9,12-13,20H,3-4,10-11,15-16H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111564551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).