1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine

C20H30N4OS — CID 111557516

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCC1CN2CCCC2CO1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C20H30N4OS/c1-21-19(22-12-17-13-24-11-5-6-16(24)14-25-17)23-15-20(9-10-20)26-18-7-3-2-4-8-18/h2-4,7-8,16-17H,5-6,9-15H2,1H3,(H2,21,22,23)
InChIKeyODWQXXWWKBBKBW-UHFFFAOYSA-N
MW374.55 g/mol
LogP2.34
Rot. Bonds6

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (PubChem CID 111557516) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
PubChem CID111557516
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
SMILESC/N=C(/NCC1CN2CCCC2CO1)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C20H30N4OS/c1-21-19(22-12-17-13-24-11-5-6-16(24)14-25-17)23-15-20(9-10-20)26-18-7-3-2-4-8-18/h2-4,7-8,16-17H,5-6,9-15H2,1H3,(H2,21,22,23)
InChIKeyODWQXXWWKBBKBW-UHFFFAOYSA-N
XLogP2.34
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 52.34
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'}

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852897
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111639810
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292725
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194480
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894016
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111395509
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881983
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955069
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110965649
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609931
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111866454
1-[[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-yl]methyl]-2,3-dimethylguanidine
CID 97101608

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine (CID 111557516) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is C/N=C(/NCC1CN2CCCC2CO1)NCC1(Sc2ccccc2)CC1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
The InChIKey is ODWQXXWWKBBKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-21-19(22-12-17-13-24-11-5-6-16(24)14-25-17)23-15-20(9-10-20)26-18-7-3-2-4-8-18/h2-4,7-8,16-17H,5-6,9-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine has a molecular weight of 374.55 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111557516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).