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

C19H29ClN4O — CID 111295035

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CC1CN2CCCC2CO1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C19H29ClN4O/c1-3-21-19(23(2)12-15-7-4-5-9-18(15)20)22-11-17-13-24-10-6-8-16(24)14-25-17/h4-5,7,9,16-17H,3,6,8,10-14H2,1-2H3,(H,21,22)
InChIKeyUMJAQLPSXMAUAY-UHFFFAOYSA-N
MW364.92 g/mol
LogP2.60
Rot. Bonds5

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

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine (PubChem CID 111295035) has the molecular formula C19H29ClN4O and a molecular weight of 364.92 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine
PubChem CID111295035
Molecular FormulaC19H29ClN4O
Molecular Weight364.92 g/mol
Exact Mass364.20
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CC1CN2CCCC2CO1)N(C)Cc1ccccc1Cl
InChIInChI=1S/C19H29ClN4O/c1-3-21-19(23(2)12-15-7-4-5-9-18(15)20)22-11-17-13-24-10-6-8-16(24)14-25-17/h4-5,7,9,16-17H,3,6,8,10-14H2,1-2H3,(H,21,22)
InChIKeyUMJAQLPSXMAUAY-UHFFFAOYSA-N
XLogP2.60
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(oxolan-2-ylmethyl)guanidine
CID 111295041
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158928
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111294587
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111294780
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484075
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111294420
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340442
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-2-[(2-ethylphenyl)methyl]guanidine
CID 111636785
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294910
N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133061
N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111211824
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
CID 111919973

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine (CID 111295035) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine.
What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine is CCN/C(=N\CC1CN2CCCC2CO1)N(C)Cc1ccccc1Cl.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine?
The InChIKey is UMJAQLPSXMAUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O/c1-3-21-19(23(2)12-15-7-4-5-9-18(15)20)22-11-17-13-24-10-6-8-16(24)14-25-17/h4-5,7,9,16-17H,3,6,8,10-14H2,1-2H3,(H,21,22).
What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine has a molecular weight of 364.92 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine is sourced from PubChem (CID 111295035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).