1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C19H33N3O3 — CID 111033601

IUPAC1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCOc1cc(C/N=C(\N)NC(C)CCCC(C)C)cc(OC)c1OC
InChIInChI=1S/C19H33N3O3/c1-13(2)8-7-9-14(3)22-19(20)21-12-15-10-16(23-4)18(25-6)17(11-15)24-5/h10-11,13-14H,7-9,12H2,1-6H3,(H3,20,21,22)
InChIKeyBCJOCZGYGYVMTP-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.33
Rot. Bonds10

About 1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111033601) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111033601
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Name1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCOc1cc(C/N=C(\N)NC(C)CCCC(C)C)cc(OC)c1OC
InChIInChI=1S/C19H33N3O3/c1-13(2)8-7-9-14(3)22-19(20)21-12-15-10-16(23-4)18(25-6)17(11-15)24-5/h10-11,13-14H,7-9,12H2,1-6H3,(H3,20,21,22)
InChIKeyBCJOCZGYGYVMTP-UHFFFAOYSA-N
XLogP3.33
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.33
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

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-[(2,4-dimethoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111044199
2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-(6-methylheptan-2-yl)guanidine
CID 111050808
1-(6-methylheptan-2-yl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045053
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110998997
2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111085673
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111068550
1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063330
1-(6-methylheptan-2-yl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041209
3-[[[amino-(6-methylheptan-2-ylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071131
[5-methyl-1-(3,4,5-trimethoxyphenyl)hexyl]hydrazine
CID 105331209

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111033601) is 1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is COc1cc(C/N=C(\N)NC(C)CCCC(C)C)cc(OC)c1OC.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is BCJOCZGYGYVMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-13(2)8-7-9-14(3)22-19(20)21-12-15-10-16(23-4)18(25-6)17(11-15)24-5/h10-11,13-14H,7-9,12H2,1-6H3,(H3,20,21,22).
What are the key properties of 1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 351.49 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111033601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).