2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine

C19H25N3O — CID 111125270

IUPAC2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1cccc(COc2ccccc2)c1)NC(C)C
InChIInChI=1S/C19H25N3O/c1-15(2)22-19(20-3)21-13-16-8-7-9-17(12-16)14-23-18-10-5-4-6-11-18/h4-12,15H,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyDRDAIKXROURCBE-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.34
Rot. Bonds6

About 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine

2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine (PubChem CID 111125270) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine
PubChem CID111125270
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine
SMILESC/N=C(/NCc1cccc(COc2ccccc2)c1)NC(C)C
InChIInChI=1S/C19H25N3O/c1-15(2)22-19(20-3)21-13-16-8-7-9-17(12-16)14-23-18-10-5-4-6-11-18/h4-12,15H,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyDRDAIKXROURCBE-UHFFFAOYSA-N
XLogP3.34
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.34
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-propan-2-yl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111124409
1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine
CID 111237241
1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine
CID 111869560
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110983099
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585575
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948013
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000593
N-tert-butyl-2-[[N'-methyl-N-[[3-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383537
1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234878
1-benzyl-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110952404
1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952393
1-(1-methoxypropan-2-yl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111236590

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine?
The IUPAC name of 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine (CID 111125270) is 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine?
The canonical SMILES for 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine is C/N=C(/NCc1cccc(COc2ccccc2)c1)NC(C)C.
What is the InChIKey of 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine?
The InChIKey is DRDAIKXROURCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-15(2)22-19(20-3)21-13-16-8-7-9-17(12-16)14-23-18-10-5-4-6-11-18/h4-12,15H,13-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine?
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine has a molecular weight of 311.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 111125270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).