1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

C20H29N5O — CID 111194310

IUPAC1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCc1cccc(OCCN(C)C)c1
InChIInChI=1S/C20H29N5O/c1-21-20(23-12-10-18-8-4-5-11-22-18)24-16-17-7-6-9-19(15-17)26-14-13-25(2)3/h4-9,11,15H,10,12-14,16H2,1-3H3,(H2,21,23,24)
InChIKeyQJZRBSZYAMMLTO-UHFFFAOYSA-N
MW355.49 g/mol
LogP1.93
Rot. Bonds9

About 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111194310) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111194310
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCc1cccc(OCCN(C)C)c1
InChIInChI=1S/C20H29N5O/c1-21-20(23-12-10-18-8-4-5-11-22-18)24-16-17-7-6-9-19(15-17)26-14-13-25(2)3/h4-9,11,15H,10,12-14,16H2,1-3H3,(H2,21,23,24)
InChIKeyQJZRBSZYAMMLTO-UHFFFAOYSA-N
XLogP1.93
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200025
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194716
N-ethyl-2-[3-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111192611
2-methyl-1-[(3-propoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968880
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110976938
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973110
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295925
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245291
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193100
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193756
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191380
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688724

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111194310) is 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is C/N=C(\NCCc1ccccn1)NCc1cccc(OCCN(C)C)c1.
What is the InChIKey of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is QJZRBSZYAMMLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-21-20(23-12-10-18-8-4-5-11-22-18)24-16-17-7-6-9-19(15-17)26-14-13-25(2)3/h4-9,11,15H,10,12-14,16H2,1-3H3,(H2,21,23,24).
What are the key properties of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 355.49 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111194310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).