1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine

C21H29N3O2 — CID 110973519

IUPAC1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOC)NCc1cccc(COCc2ccccc2)c1
InChIInChI=1S/C21H29N3O2/c1-22-21(23-12-7-13-25-2)24-15-19-10-6-11-20(14-19)17-26-16-18-8-4-3-5-9-18/h3-6,8-11,14H,7,12-13,15-17H2,1-2H3,(H2,22,23,24)
InChIKeyUNOMPWRTPLXWIQ-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.10
Rot. Bonds10

About 1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine

1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine (PubChem CID 110973519) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
PubChem CID110973519
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOC)NCc1cccc(COCc2ccccc2)c1
InChIInChI=1S/C21H29N3O2/c1-22-21(23-12-7-13-25-2)24-15-19-10-6-11-20(14-19)17-26-16-18-8-4-3-5-9-18/h3-6,8-11,14H,7,12-13,15-17H2,1-2H3,(H2,22,23,24)
InChIKeyUNOMPWRTPLXWIQ-UHFFFAOYSA-N
XLogP3.10
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(3-methoxypropyl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine
CID 110973103
1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952393
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406632
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111693150
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975205
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727
1-benzyl-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110952404
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403571
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111181806
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111965273
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111404807
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 110973602

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine (CID 110973519) is 1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine is C/N=C(\NCCCOC)NCc1cccc(COCc2ccccc2)c1.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is UNOMPWRTPLXWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-22-21(23-12-7-13-25-2)24-15-19-10-6-11-20(14-19)17-26-16-18-8-4-3-5-9-18/h3-6,8-11,14H,7,12-13,15-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine?
1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 355.48 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110973519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).