2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine

C22H34ClN5O2 — CID 111917555

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
SMILESCCN/C(=N\CC1CN2CCCC2CO1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C22H34ClN5O2/c1-3-24-22(25-12-19-14-27-9-4-5-18(27)15-30-19)26-17-8-10-28(13-17)20-11-16(23)6-7-21(20)29-2/h6-7,11,17-19H,3-5,8-10,12-15H2,1-2H3,(H2,24,25,26)
InChIKeyFTJALJNLEVWCHC-UHFFFAOYSA-N
MW436.00 g/mol
LogP2.35
Rot. Bonds6

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine (PubChem CID 111917555) has the molecular formula C22H34ClN5O2 and a molecular weight of 436.00 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-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
PubChem CID111917555
Molecular FormulaC22H34ClN5O2
Molecular Weight436.00 g/mol
Exact Mass435.24
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
SMILESCCN/C(=N\CC1CN2CCCC2CO1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C22H34ClN5O2/c1-3-24-22(25-12-19-14-27-9-4-5-18(27)15-30-19)26-17-8-10-28(13-17)20-11-16(23)6-7-21(20)29-2/h6-7,11,17-19H,3-5,8-10,12-15H2,1-2H3,(H2,24,25,26)
InChIKeyFTJALJNLEVWCHC-UHFFFAOYSA-N
XLogP2.35
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.00
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2,3-diethylguanidine
CID 110927886
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111916928
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine
CID 111917397
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
N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111917561
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111917092
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111917468
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111917369
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(4-methylcyclohexyl)guanidine
CID 111256881
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111917122
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111917273
N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
CID 111917467

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-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine (CID 111917555) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine.
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-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine is CCN/C(=N\CC1CN2CCCC2CO1)NC1CCN(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine?
The InChIKey is FTJALJNLEVWCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN5O2/c1-3-24-22(25-12-19-14-27-9-4-5-18(27)15-30-19)26-17-8-10-28(13-17)20-11-16(23)6-7-21(20)29-2/h6-7,11,17-19H,3-5,8-10,12-15H2,1-2H3,(H2,24,25,26).
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-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine has a molecular weight of 436.00 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine is sourced from PubChem (CID 111917555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).