1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine

C17H27N5O — CID 111652384

IUPAC1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C)CCCOC)NCc1cccc(C#N)c1
InChIInChI=1S/C17H27N5O/c1-19-17(20-8-10-22(2)9-5-11-23-3)21-14-16-7-4-6-15(12-16)13-18/h4,6-7,12H,5,8-11,14H2,1-3H3,(H2,19,20,21)
InChIKeyNRQMONAXGTWEAA-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.19
Rot. Bonds9

About 1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine

1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine (PubChem CID 111652384) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
PubChem CID111652384
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C)CCCOC)NCc1cccc(C#N)c1
InChIInChI=1S/C17H27N5O/c1-19-17(20-8-10-22(2)9-5-11-23-3)21-14-16-7-4-6-15(12-16)13-18/h4,6-7,12H,5,8-11,14H2,1-3H3,(H2,19,20,21)
InChIKeyNRQMONAXGTWEAA-UHFFFAOYSA-N
XLogP1.19
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939386
1-[[3-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650966
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111653371
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111653518
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111653480
1-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652377
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111651963
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111651984
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111651435
1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896348
1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650895
1-[(3-cyanophenyl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691987

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine (CID 111652384) is 1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine is C/N=C(\NCCN(C)CCCOC)NCc1cccc(C#N)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
The InChIKey is NRQMONAXGTWEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-19-17(20-8-10-22(2)9-5-11-23-3)21-14-16-7-4-6-15(12-16)13-18/h4,6-7,12H,5,8-11,14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine?
1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine has a molecular weight of 317.44 g/mol, XLogP of 1.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 111652384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).