1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine

C20H24N4O — CID 111589428

IUPAC1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(C)c(OC)c1)NCc1cccc(C#N)c1
InChIInChI=1S/C20H24N4O/c1-15-7-8-16(12-19(15)25-3)9-10-23-20(22-2)24-14-18-6-4-5-17(11-18)13-21/h4-8,11-12H,9-10,14H2,1-3H3,(H2,22,23,24)
InChIKeyPRGHOGIECJPFRC-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.78
Rot. Bonds6

About 1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine

1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine (PubChem CID 111589428) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
PubChem CID111589428
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(C)c(OC)c1)NCc1cccc(C#N)c1
InChIInChI=1S/C20H24N4O/c1-15-7-8-16(12-19(15)25-3)9-10-23-20(22-2)24-14-18-6-4-5-17(11-18)13-21/h4-8,11-12H,9-10,14H2,1-3H3,(H2,22,23,24)
InChIKeyPRGHOGIECJPFRC-UHFFFAOYSA-N
XLogP2.78
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(3-cyanophenyl)methyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111574717
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111589183
1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939386
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111590071
1-[(3-cyanophenyl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846458
1-[(3-methoxy-4-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338937
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243394
3-[2-[[N-[(3-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633924
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
2-(dimethylamino)-N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111589031
N-[3-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111589018
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588468

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine (CID 111589428) is 1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine is C/N=C(/NCCc1ccc(C)c(OC)c1)NCc1cccc(C#N)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
The InChIKey is PRGHOGIECJPFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-15-7-8-16(12-19(15)25-3)9-10-23-20(22-2)24-14-18-6-4-5-17(11-18)13-21/h4-8,11-12H,9-10,14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine has a molecular weight of 336.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111589428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).