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

C22H35N5O2 — CID 111243121

IUPACN'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CN2CCCC2CO1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H35N5O2/c1-3-23-22(24-15-21-16-27-10-4-5-19(27)17-29-21)26-13-11-25(12-14-26)18-6-8-20(28-2)9-7-18/h6-9,19,21H,3-5,10-17H2,1-2H3,(H,23,24)
InChIKeyDZTIIGRZMXADOH-UHFFFAOYSA-N
MW401.56 g/mol
LogP1.65
Rot. Bonds5

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

N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide (PubChem CID 111243121) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
PubChem CID111243121
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC NameN'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CC1CN2CCCC2CO1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C22H35N5O2/c1-3-23-22(24-15-21-16-27-10-4-5-19(27)17-29-21)26-13-11-25(12-14-26)18-6-8-20(28-2)9-7-18/h6-9,19,21H,3-5,10-17H2,1-2H3,(H,23,24)
InChIKeyDZTIIGRZMXADOH-UHFFFAOYSA-N
XLogP1.65
TPSA52.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111410683
N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449968
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079
N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242480
methyl 5-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111242065
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242880
N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111165912
N-cyclohexyl-2-[[ethylamino-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111243119
N-ethyl-4-(4-methoxyphenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111242137
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242406

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)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide (CID 111243121) is N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-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)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide is CCN/C(=N\CC1CN2CCCC2CO1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide?
The InChIKey is DZTIIGRZMXADOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-3-23-22(24-15-21-16-27-10-4-5-19(27)17-29-21)26-13-11-25(12-14-26)18-6-8-20(28-2)9-7-18/h6-9,19,21H,3-5,10-17H2,1-2H3,(H,23,24).
What are the key properties of N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide?
N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide has a molecular weight of 401.56 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111243121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).