1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide

C20H32BrIN4 — CID 111649827

IUPAC1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC(CN/C(=N\C)NCC2(c3ccccc3Br)CC2)C1.I
InChIInChI=1S/C20H31BrN4.HI/c1-3-25-12-6-7-16(14-25)13-23-19(22-2)24-15-20(10-11-20)17-8-4-5-9-18(17)21;/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyRXSIINFHGPCCAE-UHFFFAOYSA-N
MW535.31 g/mol
LogP4.00
Rot. Bonds6

About 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111649827) has the molecular formula C20H32BrIN4 and a molecular weight of 535.31 g/mol. Its IUPAC name is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111649827
Molecular FormulaC20H32BrIN4
Molecular Weight535.31 g/mol
Exact Mass534.09
IUPAC Name1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC(CN/C(=N\C)NCC2(c3ccccc3Br)CC2)C1.I
InChIInChI=1S/C20H31BrN4.HI/c1-3-25-12-6-7-16(14-25)13-23-19(22-2)24-15-20(10-11-20)17-8-4-5-9-18(17)21;/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyRXSIINFHGPCCAE-UHFFFAOYSA-N
XLogP4.00
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.31
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111650115
1-[(2-ethylphenyl)methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111635294
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111650167
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111771771
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111649748
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
CID 111263003
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111650163
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111260552
1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111010672
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111650145
1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111355449
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111270389

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111649827) is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide is CCN1CCCC(CN/C(=N\C)NCC2(c3ccccc3Br)CC2)C1.I.
What is the InChIKey of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is RXSIINFHGPCCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN4.HI/c1-3-25-12-6-7-16(14-25)13-23-19(22-2)24-15-20(10-11-20)17-8-4-5-9-18(17)21;/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 535.31 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111649827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).