1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine

C20H25N3O — CID 111869560

IUPAC1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(COc2ccccc2)c1)NCC1CC1
InChIInChI=1S/C20H25N3O/c1-21-20(22-13-16-10-11-16)23-14-17-6-5-7-18(12-17)15-24-19-8-3-2-4-9-19/h2-9,12,16H,10-11,13-15H2,1H3,(H2,21,22,23)
InChIKeyVXJMIDLKAVCUAU-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.34
Rot. Bonds7

About 1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine

1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine (PubChem CID 111869560) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine
PubChem CID111869560
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(COc2ccccc2)c1)NCC1CC1
InChIInChI=1S/C20H25N3O/c1-21-20(22-13-16-10-11-16)23-14-17-6-5-7-18(12-17)15-24-19-8-3-2-4-9-19/h2-9,12,16H,10-11,13-15H2,1H3,(H2,21,22,23)
InChIKeyVXJMIDLKAVCUAU-UHFFFAOYSA-N
XLogP3.34
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
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-[[3-(phenoxymethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125270
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110983099
1-[(3-butoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111869309
1-(cyclopropylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111869556
N-tert-butyl-2-[[N'-methyl-N-[[3-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383537
1-benzyl-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110952404
1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952393
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585575
1-(cyclopropylmethyl)-2-methyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111868180
N-benzyl-2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111867274
1-(3-methoxypropyl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine
CID 110973103
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine
CID 111699331

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine (CID 111869560) is 1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine is C/N=C(/NCc1cccc(COc2ccccc2)c1)NCC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine?
The InChIKey is VXJMIDLKAVCUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-21-20(22-13-16-10-11-16)23-14-17-6-5-7-18(12-17)15-24-19-8-3-2-4-9-19/h2-9,12,16H,10-11,13-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine?
1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine has a molecular weight of 323.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-3-[[3-(phenoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111869560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).