3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine

C19H29F2N5O2 — CID 111288315

IUPAC3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCN1CCN(C(C)=O)CC1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H29F2N5O2/c1-15(27)26-12-10-25(11-13-26)9-8-23-19(22-2)24(3)14-16-4-6-17(7-5-16)28-18(20)21/h4-7,18H,8-14H2,1-3H3,(H,22,23)
InChIKeyZBZHXIIAMAPXCA-UHFFFAOYSA-N
MW397.47 g/mol
LogP1.46
Rot. Bonds7

About 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine

3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine (PubChem CID 111288315) has the molecular formula C19H29F2N5O2 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine
PubChem CID111288315
Molecular FormulaC19H29F2N5O2
Molecular Weight397.47 g/mol
Exact Mass397.23
IUPAC Name3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCN1CCN(C(C)=O)CC1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H29F2N5O2/c1-15(27)26-12-10-25(11-13-26)9-8-23-19(22-2)24(3)14-16-4-6-17(7-5-16)28-18(20)21/h4-7,18H,8-14H2,1-3H3,(H,22,23)
InChIKeyZBZHXIIAMAPXCA-UHFFFAOYSA-N
XLogP1.46
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.46
H-Bond Donors ≤ 51
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

3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299247
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299246
N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111287683
3-[2-(azepan-1-yl)ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271802
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111276108
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111514389
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111288548
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111287707
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 111287775
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111288369
1-[(4-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 111275109
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
CID 111288531

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine (CID 111288315) is 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine is C/N=C(\NCCN1CCN(C(C)=O)CC1)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine?
The InChIKey is ZBZHXIIAMAPXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N5O2/c1-15(27)26-12-10-25(11-13-26)9-8-23-19(22-2)24(3)14-16-4-6-17(7-5-16)28-18(20)21/h4-7,18H,8-14H2,1-3H3,(H,22,23).
What are the key properties of 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine?
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine has a molecular weight of 397.47 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111288315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).