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

C20H25N5O4 — CID 120974091

IUPAC2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
SMILESN/C(=N\C[C@H]1CC[C@@H](c2nc(C3CC3)no2)O1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H25N5O4/c21-20(23-13-4-6-15-17(10-13)27-9-1-8-26-15)22-11-14-5-7-16(28-14)19-24-18(25-29-19)12-2-3-12/h4,6,10,12,14,16H,1-3,5,7-9,11H2,(H3,21,22,23)/t14-,16+/m1/s1
InChIKeyBVACDAZXFHHHQO-ZBFHGGJFSA-N
MW399.45 g/mol
LogP2.76
Rot. Bonds5

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

2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine (PubChem CID 120974091) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine.

Molecular Properties

Compound Name2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
PubChem CID120974091
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
SMILESN/C(=N\C[C@H]1CC[C@@H](c2nc(C3CC3)no2)O1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H25N5O4/c21-20(23-13-4-6-15-17(10-13)27-9-1-8-26-15)22-11-14-5-7-16(28-14)19-24-18(25-29-19)12-2-3-12/h4,6,10,12,14,16H,1-3,5,7-9,11H2,(H3,21,22,23)/t14-,16+/m1/s1
InChIKeyBVACDAZXFHHHQO-ZBFHGGJFSA-N
XLogP2.76
TPSA117.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-phenylguanidine;hydroiodide
CID 120974082
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-[(4-methoxycyclohexyl)methyl]guanidine;hydroiodide
CID 119148514
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111035522
2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111090032
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111032608
2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111816702
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5,6-dimethyl-2-pyridinyl)methyl]guanidine
CID 122098649
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine
CID 122101561
2-(2-cyclohexyloxyethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119120195
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 119120657
[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methanamine
CID 119031140

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The IUPAC name of 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine (CID 120974091) is 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine.
What is the SMILES notation for 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The canonical SMILES for 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine is N/C(=N\C[C@H]1CC[C@@H](c2nc(C3CC3)no2)O1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The InChIKey is BVACDAZXFHHHQO-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H25N5O4/c21-20(23-13-4-6-15-17(10-13)27-9-1-8-26-15)22-11-14-5-7-16(28-14)19-24-18(25-29-19)12-2-3-12/h4,6,10,12,14,16H,1-3,5,7-9,11H2,(H3,21,22,23)/t14-,16+/m1/s1.
What are the key properties of 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine has a molecular weight of 399.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,5S)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)oxolan-2-yl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine is sourced from PubChem (CID 120974091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).