1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine

C17H25N3O2 — CID 75364828

IUPAC1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCOc1cccc(C/N=C(\NCC2CCCO2)NC2CC2)c1
InChIInChI=1S/C17H25N3O2/c1-21-15-5-2-4-13(10-15)11-18-17(20-14-7-8-14)19-12-16-6-3-9-22-16/h2,4-5,10,14,16H,3,6-9,11-12H2,1H3,(H2,18,19,20)
InChIKeyVMQSNOXSTPIZTR-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.07
Rot. Bonds6

About 1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine

1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 75364828) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
PubChem CID75364828
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCOc1cccc(C/N=C(\NCC2CCCO2)NC2CC2)c1
InChIInChI=1S/C17H25N3O2/c1-21-15-5-2-4-13(10-15)11-18-17(20-14-7-8-14)19-12-16-6-3-9-22-16/h2,4-5,10,14,16H,3,6-9,11-12H2,1H3,(H2,18,19,20)
InChIKeyVMQSNOXSTPIZTR-UHFFFAOYSA-N
XLogP2.07
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
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

2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111541512
1-cyclopropyl-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110988653
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111139858
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137262
3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111255982
1-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)urea
CID 47133588
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136643
2-[[N-cyclohexyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111251369
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 669434
2-[(3-methoxyphenyl)methyl]oxolane
CID 10607780
2-[[N-cyclohexyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111251368

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine (CID 75364828) is 1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine is COc1cccc(C/N=C(\NCC2CCCO2)NC2CC2)c1.
What is the InChIKey of 1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is VMQSNOXSTPIZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-21-15-5-2-4-13(10-15)11-18-17(20-14-7-8-14)19-12-16-6-3-9-22-16/h2,4-5,10,14,16H,3,6-9,11-12H2,1H3,(H2,18,19,20).
What are the key properties of 1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine?
1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 303.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 75364828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).