1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine

C20H29N5O2 — CID 111564640

IUPAC1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1cnn(C)c1)NCc1cccc(OC)c1OC1CCCC1
InChIInChI=1S/C20H29N5O2/c1-21-20(22-11-15-12-24-25(2)14-15)23-13-16-7-6-10-18(26-3)19(16)27-17-8-4-5-9-17/h6-7,10,12,14,17H,4-5,8-9,11,13H2,1-3H3,(H2,21,22,23)
InChIKeyHOCQXRMTKCLEGP-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.62
Rot. Bonds7

About 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111564640) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111564640
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1cnn(C)c1)NCc1cccc(OC)c1OC1CCCC1
InChIInChI=1S/C20H29N5O2/c1-21-20(22-11-15-12-24-25(2)14-15)23-13-16-7-6-10-18(26-3)19(16)27-17-8-4-5-9-17/h6-7,10,12,14,17H,4-5,8-9,11,13H2,1-3H3,(H2,21,22,23)
InChIKeyHOCQXRMTKCLEGP-UHFFFAOYSA-N
XLogP2.62
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.62
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'}

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Related Compounds

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-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111564726
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111564647
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111564173
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111564642
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111564178
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]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111564386
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-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111564365
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-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111564640) is 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine is C/N=C(\NCc1cnn(C)c1)NCc1cccc(OC)c1OC1CCCC1.
What is the InChIKey of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is HOCQXRMTKCLEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-21-20(22-11-15-12-24-25(2)14-15)23-13-16-7-6-10-18(26-3)19(16)27-17-8-4-5-9-17/h6-7,10,12,14,17H,4-5,8-9,11,13H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 371.49 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111564640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).