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

C19H31BrN4 — CID 111293369

IUPAC1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCCN(C(C)C)C1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C19H31BrN4/c1-15(2)24-11-5-6-17(14-24)12-22-19(21-3)23(4)13-16-7-9-18(20)10-8-16/h7-10,15,17H,5-6,11-14H2,1-4H3,(H,21,22)
InChIKeyOAGJIXGTFBIKIY-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.58
Rot. Bonds5

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

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111293369) has the molecular formula C19H31BrN4 and a molecular weight of 395.39 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111293369
Molecular FormulaC19H31BrN4
Molecular Weight395.39 g/mol
Exact Mass394.17
IUPAC Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCCN(C(C)C)C1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C19H31BrN4/c1-15(2)24-11-5-6-17(14-24)12-22-19(21-3)23(4)13-16-7-9-18(20)10-8-16/h7-10,15,17H,5-6,11-14H2,1-4H3,(H,21,22)
InChIKeyOAGJIXGTFBIKIY-UHFFFAOYSA-N
XLogP3.58
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.58
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

1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111272852
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111286363
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111282654
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111293041
3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289215
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111292785
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 86777646
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 109385383
1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 109483867
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111293311
1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299845

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine (CID 111293369) is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is C/N=C(/NCC1CCCN(C(C)C)C1)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is OAGJIXGTFBIKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN4/c1-15(2)24-11-5-6-17(14-24)12-22-19(21-3)23(4)13-16-7-9-18(20)10-8-16/h7-10,15,17H,5-6,11-14H2,1-4H3,(H,21,22).
What are the key properties of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine?
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 395.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111293369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).