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

C17H25N3O — CID 111136527

IUPAC2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESC/N=C(\NCC1CCCO1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C17H25N3O/c1-18-16(19-12-15-8-5-11-21-15)20-13-17(9-10-17)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H2,18,19,20)
InChIKeyCVNBHARCBNWEBK-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.06
Rot. Bonds5

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

2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine (PubChem CID 111136527) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine
PubChem CID111136527
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESC/N=C(\NCC1CCCO1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C17H25N3O/c1-18-16(19-12-15-8-5-11-21-15)20-13-17(9-10-17)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H2,18,19,20)
InChIKeyCVNBHARCBNWEBK-UHFFFAOYSA-N
XLogP2.06
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111138889
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139738
1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138367
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111834933
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[(1-phenylcyclopentyl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 110034356
1-[[1-(dimethylamino)cyclohexyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 119130023
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852897
1-(3,3-diphenylpropyl)-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137624
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856173
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
1-cyclohexyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 75532682

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine (CID 111136527) is 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine is C/N=C(\NCC1CCCO1)NCC1(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine?
The InChIKey is CVNBHARCBNWEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-18-16(19-12-15-8-5-11-21-15)20-13-17(9-10-17)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine?
2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine has a molecular weight of 287.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-phenylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111136527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).