1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine

C21H28N4O2 — CID 111576683

IUPAC1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OC)NCc1ccccc1OCC1CC1
InChIInChI=1S/C21H28N4O2/c1-3-22-21(25-14-18-8-6-12-23-20(18)26-2)24-13-17-7-4-5-9-19(17)27-15-16-10-11-16/h4-9,12,16H,3,10-11,13-15H2,1-2H3,(H2,22,24,25)
InChIKeyIXTKPZARKVOXCV-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.13
Rot. Bonds9

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine (PubChem CID 111576683) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
PubChem CID111576683
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OC)NCc1ccccc1OCC1CC1
InChIInChI=1S/C21H28N4O2/c1-3-22-21(25-14-18-8-6-12-23-20(18)26-2)24-13-17-7-4-5-9-19(17)27-15-16-10-11-16/h4-9,12,16H,3,10-11,13-15H2,1-2H3,(H2,22,24,25)
InChIKeyIXTKPZARKVOXCV-UHFFFAOYSA-N
XLogP3.13
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.13
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-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111576836
1-(cyclopropylmethyl)-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111870756
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111986047
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111577293
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217032
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111577291
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111880227
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]guanidine
CID 111217713
1-butyl-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111151098
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111577280
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111577514
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111577205

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine (CID 111576683) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1cccnc1OC)NCc1ccccc1OCC1CC1.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine?
The InChIKey is IXTKPZARKVOXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-3-22-21(25-14-18-8-6-12-23-20(18)26-2)24-13-17-7-4-5-9-19(17)27-15-16-10-11-16/h4-9,12,16H,3,10-11,13-15H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine?
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine has a molecular weight of 368.48 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111576683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).