1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine

C21H26N4O — CID 111403091

IUPAC1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCc1ccc(C#N)cc1
InChIInChI=1S/C21H26N4O/c1-17(20-7-4-3-5-8-20)26-14-6-13-24-21(23-2)25-16-19-11-9-18(15-22)10-12-19/h3-5,7-12,17H,6,13-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyJNVVPQSCRXLMDC-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.39
Rot. Bonds8

About 1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine

1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111403091) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111403091
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCc1ccc(C#N)cc1
InChIInChI=1S/C21H26N4O/c1-17(20-7-4-3-5-8-20)26-14-6-13-24-21(23-2)25-16-19-11-9-18(15-22)10-12-19/h3-5,7-12,17H,6,13-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyJNVVPQSCRXLMDC-UHFFFAOYSA-N
XLogP3.39
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.39
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-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403066
2-methyl-N-[4-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111403367
1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004724
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111403784
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111403335
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403571
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402966
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402799

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine (CID 111403091) is 1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is C/N=C(\NCCCOC(C)c1ccccc1)NCc1ccc(C#N)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is JNVVPQSCRXLMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-17(20-7-4-3-5-8-20)26-14-6-13-24-21(23-2)25-16-19-11-9-18(15-22)10-12-19/h3-5,7-12,17H,6,13-14,16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine?
1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 350.47 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111403091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).