2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine

C23H34N4O3 — CID 111050808

IUPAC2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine
SMILESCOc1cccc(OC)c1Oc1ccc(C/N=C(\N)NC(C)CCCC(C)C)cn1
InChIInChI=1S/C23H34N4O3/c1-16(2)8-6-9-17(3)27-23(24)26-15-18-12-13-21(25-14-18)30-22-19(28-4)10-7-11-20(22)29-5/h7,10-14,16-17H,6,8-9,15H2,1-5H3,(H3,24,26,27)
InChIKeyWJYKKLNJLAVFNB-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.51
Rot. Bonds11

About 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine

2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine (PubChem CID 111050808) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine.

Molecular Properties

Compound Name2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine
PubChem CID111050808
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine
SMILESCOc1cccc(OC)c1Oc1ccc(C/N=C(\N)NC(C)CCCC(C)C)cn1
InChIInChI=1S/C23H34N4O3/c1-16(2)8-6-9-17(3)27-23(24)26-15-18-12-13-21(25-14-18)30-22-19(28-4)10-7-11-20(22)29-5/h7,10-14,16-17H,6,8-9,15H2,1-5H3,(H3,24,26,27)
InChIKeyWJYKKLNJLAVFNB-UHFFFAOYSA-N
XLogP4.51
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111033601
1-(1-methoxypropan-2-yl)-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111038786
2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111024362
2-[(2-methoxy-4-pyridinyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111041582
2-[(6-methoxy-3-pyridinyl)methyl]-1-propan-2-ylguanidine
CID 62989669
N'-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111050818
2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111091876
1-[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]-N-methylmethanamine
CID 62298293
2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine
CID 111129864
1-butan-2-yl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 110920748
1-(1-methoxypropan-2-yl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111804468
2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine
CID 111049126

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine?
The IUPAC name of 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine (CID 111050808) is 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine.
What is the SMILES notation for 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine?
The canonical SMILES for 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine is COc1cccc(OC)c1Oc1ccc(C/N=C(\N)NC(C)CCCC(C)C)cn1.
What is the InChIKey of 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine?
The InChIKey is WJYKKLNJLAVFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-16(2)8-6-9-17(3)27-23(24)26-15-18-12-13-21(25-14-18)30-22-19(28-4)10-7-11-20(22)29-5/h7,10-14,16-17H,6,8-9,15H2,1-5H3,(H3,24,26,27).
What are the key properties of 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine?
2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine has a molecular weight of 414.55 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine is sourced from PubChem (CID 111050808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).