1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine

C16H26ClN3O — CID 111500141

IUPAC1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCC(OC)c1cccc(Cl)c1
InChIInChI=1S/C16H26ClN3O/c1-5-6-10-20(3)16(18-2)19-12-15(21-4)13-8-7-9-14(17)11-13/h7-9,11,15H,5-6,10,12H2,1-4H3,(H,18,19)
InChIKeyBKTYADOJWLRBTK-UHFFFAOYSA-N
MW311.86 g/mol
LogP3.33
Rot. Bonds7

About 1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine

1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine (PubChem CID 111500141) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine
PubChem CID111500141
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCC(OC)c1cccc(Cl)c1
InChIInChI=1S/C16H26ClN3O/c1-5-6-10-20(3)16(18-2)19-12-15(21-4)13-8-7-9-14(17)11-13/h7-9,11,15H,5-6,10,12H2,1-4H3,(H,18,19)
InChIKeyBKTYADOJWLRBTK-UHFFFAOYSA-N
XLogP3.33
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420816
3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382292
3-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-1-cyclopropyl-1-methylurea
CID 95969088
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111691083
2-[[[[2-(3-chlorophenyl)-2-methoxyethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111501270
2-amino-N-[2-(3-chlorophenyl)-2-methoxyethyl]acetamide;hydrochloride
CID 119337049
1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111691053
1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111500591
N-[2-(3-chlorophenyl)-2-methoxyethyl]-2-cyano-2-methylpropanamide
CID 71993870
N-[2-(3-chlorophenyl)-2-methoxyethyl]-4-(methylamino)butanamide
CID 119807214
1-[2-(3-chlorophenyl)-2-methoxyethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111500590
(2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-2-methylsulfanylpropanamide
CID 96517717

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine (CID 111500141) is 1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine is CCCCN(C)/C(=N\C)NCC(OC)c1cccc(Cl)c1.
What is the InChIKey of 1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine?
The InChIKey is BKTYADOJWLRBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-5-6-10-20(3)16(18-2)19-12-15(21-4)13-8-7-9-14(17)11-13/h7-9,11,15H,5-6,10,12H2,1-4H3,(H,18,19).
What are the key properties of 1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine?
1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine has a molecular weight of 311.86 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(3-chlorophenyl)-2-methoxyethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111500141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).