1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

C17H27BrN4O2S — CID 111292785

IUPAC1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H27BrN4O2S/c1-19-17(21(2)13-15-4-6-16(18)7-5-15)20-12-14-8-10-22(11-9-14)25(3,23)24/h4-7,14H,8-13H2,1-3H3,(H,19,20)
InChIKeyPDHQWGJVABYKSW-UHFFFAOYSA-N
MW431.40 g/mol
LogP2.13
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 111292785) has the molecular formula C17H27BrN4O2S and a molecular weight of 431.40 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID111292785
Molecular FormulaC17H27BrN4O2S
Molecular Weight431.40 g/mol
Exact Mass430.10
IUPAC Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H27BrN4O2S/c1-19-17(21(2)13-15-4-6-16(18)7-5-15)20-12-14-8-10-22(11-9-14)25(3,23)24/h4-7,14H,8-13H2,1-3H3,(H,19,20)
InChIKeyPDHQWGJVABYKSW-UHFFFAOYSA-N
XLogP2.13
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111287707
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111293041
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 86777646
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111293369
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111293139
1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111419415
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111307426
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111514566
3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272143
1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299845
1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 111293891

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 111292785) is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is C/N=C(/NCC1CCN(S(C)(=O)=O)CC1)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is PDHQWGJVABYKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O2S/c1-19-17(21(2)13-15-4-6-16(18)7-5-15)20-12-14-8-10-22(11-9-14)25(3,23)24/h4-7,14H,8-13H2,1-3H3,(H,19,20).
What are the key properties of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 431.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111292785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).