N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide

C20H30ClN5O — CID 111187015

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCC1CN2CCCC2CO1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H30ClN5O/c1-22-20(23-13-19-14-26-7-3-6-18(26)15-27-19)25-10-8-24(9-11-25)17-5-2-4-16(21)12-17/h2,4-5,12,18-19H,3,6-11,13-15H2,1H3,(H,22,23)
InChIKeyGLTINKDGTBMGLP-UHFFFAOYSA-N
MW391.95 g/mol
LogP1.90
Rot. Bonds3

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111187015) has the molecular formula C20H30ClN5O and a molecular weight of 391.95 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111187015
Molecular FormulaC20H30ClN5O
Molecular Weight391.95 g/mol
Exact Mass391.21
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(/NCC1CN2CCCC2CO1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H30ClN5O/c1-22-20(23-13-19-14-26-7-3-6-18(26)15-27-19)25-10-8-24(9-11-25)17-5-2-4-16(21)12-17/h2,4-5,12,18-19H,3,6-11,13-15H2,1H3,(H,22,23)
InChIKeyGLTINKDGTBMGLP-UHFFFAOYSA-N
XLogP1.90
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide with MolForge

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111148745
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-benzyl-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959930
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide
CID 111725623
ethyl 4-[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163727
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
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-benzyl-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725622
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',3-dimethylpiperidine-1-carboximidamide
CID 111144920
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111144919
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153878
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichlorobenzamide
CID 49097669
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303558
4-(3-chlorophenyl)-N'-methyl-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 111186688

Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide (CID 111187015) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(/NCC1CN2CCCC2CO1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is GLTINKDGTBMGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O/c1-22-20(23-13-19-14-26-7-3-6-18(26)15-27-19)25-10-8-24(9-11-25)17-5-2-4-16(21)12-17/h2,4-5,12,18-19H,3,6-11,13-15H2,1H3,(H,22,23).
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 391.95 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(3-chlorophenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111187015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).