2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine

C24H34N4O3 — CID 111111466

IUPAC2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccnc(OCC2CC2)c1)NCc1ccc(OC)cc1
InChIInChI=1S/C24H34N4O3/c1-3-30-14-4-12-26-24(27-16-19-7-9-22(29-2)10-8-19)28-17-21-11-13-25-23(15-21)31-18-20-5-6-20/h7-11,13,15,20H,3-6,12,14,16-18H2,1-2H3,(H2,26,27,28)
InChIKeyUMBYAOWLBSEVHK-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.54
Rot. Bonds13

About 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine

2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 111111466) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine
PubChem CID111111466
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccnc(OCC2CC2)c1)NCc1ccc(OC)cc1
InChIInChI=1S/C24H34N4O3/c1-3-30-14-4-12-26-24(27-16-19-7-9-22(29-2)10-8-19)28-17-21-11-13-25-23(15-21)31-18-20-5-6-20/h7-11,13,15,20H,3-6,12,14,16-18H2,1-2H3,(H2,26,27,28)
InChIKeyUMBYAOWLBSEVHK-UHFFFAOYSA-N
XLogP3.54
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925104
1-benzyl-2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111758629
1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110924918
1-(3-ethoxypropyl)-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925126
1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111439325
1-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111759080
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111414842
2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine
CID 111123546
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181554
2-[[3-(cyanomethoxy)phenyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111123545
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110925785

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine (CID 111111466) is 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine is CCOCCCN/C(=N\Cc1ccnc(OCC2CC2)c1)NCc1ccc(OC)cc1.
What is the InChIKey of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is UMBYAOWLBSEVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-3-30-14-4-12-26-24(27-16-19-7-9-22(29-2)10-8-19)28-17-21-11-13-25-23(15-21)31-18-20-5-6-20/h7-11,13,15,20H,3-6,12,14,16-18H2,1-2H3,(H2,26,27,28).
What are the key properties of 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine?
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 426.56 g/mol, XLogP of 3.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-(3-ethoxypropyl)-3-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111111466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).