1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine

C19H25N5O3 — CID 120972845

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine
SMILESCn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H25N5O3/c1-24-15(5-7-22-24)18-13(6-10-27-18)12-21-19(20)23-14-3-4-16-17(11-14)26-9-2-8-25-16/h3-5,7,11,13,18H,2,6,8-10,12H2,1H3,(H3,20,21,23)/t13-,18+/m0/s1
InChIKeyJWDKIZCGIPWBKI-SCLBCKFNSA-N
MW371.44 g/mol
LogP2.09
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine (PubChem CID 120972845) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine
PubChem CID120972845
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine
SMILESCn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H25N5O3/c1-24-15(5-7-22-24)18-13(6-10-27-18)12-21-19(20)23-14-3-4-16-17(11-14)26-9-2-8-25-16/h3-5,7,11,13,18H,2,6,8-10,12H2,1H3,(H3,20,21,23)/t13-,18+/m0/s1
InChIKeyJWDKIZCGIPWBKI-SCLBCKFNSA-N
XLogP2.09
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine;hydroiodide
CID 120671792
2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119120737
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 119119807
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 119119806
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
CID 111026006
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methoxycyclohexyl)methyl]guanidine;hydroiodide
CID 119148514
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide
CID 111803497
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 119117561
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119146691
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111056892
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111086899
2-[[(2R,3S)-2-(2-ethylpyrazol-3-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine
CID 122082189

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine (CID 120972845) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine is Cn1nccc1[C@@H]1OCC[C@H]1C/N=C(\N)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine?
The InChIKey is JWDKIZCGIPWBKI-SCLBCKFNSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-24-15(5-7-22-24)18-13(6-10-27-18)12-21-19(20)23-14-3-4-16-17(11-14)26-9-2-8-25-16/h3-5,7,11,13,18H,2,6,8-10,12H2,1H3,(H3,20,21,23)/t13-,18+/m0/s1.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine has a molecular weight of 371.44 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine is sourced from PubChem (CID 120972845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).