2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

C25H40N4O3 — CID 111869506

IUPAC2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(=N/CC2CN3CCCC3CO2)NCCCOCC2CC2)cc1
InChIInChI=1S/C25H40N4O3/c1-19(2)32-23-10-8-21(9-11-23)28-25(26-12-4-14-30-17-20-6-7-20)27-15-24-16-29-13-3-5-22(29)18-31-24/h8-11,19-20,22,24H,3-7,12-18H2,1-2H3,(H2,26,27,28)
InChIKeyDAFYPGUPRUEBAS-UHFFFAOYSA-N
MW444.62 g/mol
LogP3.51
Rot. Bonds11

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111869506) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 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-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111869506
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Name2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(=N/CC2CN3CCCC3CO2)NCCCOCC2CC2)cc1
InChIInChI=1S/C25H40N4O3/c1-19(2)32-23-10-8-21(9-11-23)28-25(26-12-4-14-30-17-20-6-7-20)27-15-24-16-29-13-3-5-22(29)18-31-24/h8-11,19-20,22,24H,3-7,12-18H2,1-2H3,(H2,26,27,28)
InChIKeyDAFYPGUPRUEBAS-UHFFFAOYSA-N
XLogP3.51
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402112
1-(3-methoxypropyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111494370
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-amino-3-(3-ethoxypropyl)guanidine
CID 104887197
2-[3-(cyclopropylmethoxy)propyl]-1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111863251
2-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-N,N-dimethylacetamide
CID 111863121
2-[3-(cyclopropylmethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111868973
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403631
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-cyclopropyl-4-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]butanamide;hydroiodide
CID 111869519
1-[3-(cyclopropylmethoxy)propyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111860263
2-[(1-ethylpiperidin-3-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872195
3-[[[3-(cyclopropylmethoxy)propylamino]-(4-propan-2-yloxyanilino)methylidene]amino]-2,2-dimethylpropanamide
CID 111869500

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-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (CID 111869506) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.
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-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is CC(C)Oc1ccc(N/C(=N/CC2CN3CCCC3CO2)NCCCOCC2CC2)cc1.
What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is DAFYPGUPRUEBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-19(2)32-23-10-8-21(9-11-23)28-25(26-12-4-14-30-17-20-6-7-20)27-15-24-16-29-13-3-5-22(29)18-31-24/h8-11,19-20,22,24H,3-7,12-18H2,1-2H3,(H2,26,27,28).
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-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 444.62 g/mol, XLogP of 3.51, 11 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-[3-(cyclopropylmethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111869506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).