1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C20H27BrIN5 — CID 109403715

IUPAC1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(N(C)C)n1)NCC1(c2cccc(Br)c2)CC1.I
InChIInChI=1S/C20H26BrN5.HI/c1-22-19(23-13-17-8-5-9-18(25-17)26(2)3)24-14-20(10-11-20)15-6-4-7-16(21)12-15;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyVMPNSJNRSWRBDL-UHFFFAOYSA-N
MW544.28 g/mol
LogP3.92
Rot. Bonds6

About 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109403715) has the molecular formula C20H27BrIN5 and a molecular weight of 544.28 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID109403715
Molecular FormulaC20H27BrIN5
Molecular Weight544.28 g/mol
Exact Mass543.05
IUPAC Name1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(N(C)C)n1)NCC1(c2cccc(Br)c2)CC1.I
InChIInChI=1S/C20H26BrN5.HI/c1-22-19(23-13-17-8-5-9-18(25-17)26(2)3)24-14-20(10-11-20)15-6-4-7-16(21)12-15;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyVMPNSJNRSWRBDL-UHFFFAOYSA-N
XLogP3.92
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.28
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 109406634
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111572540
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111638605
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine
CID 119140465
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine
CID 111572503
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine
CID 111572751
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111572597
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111639047
methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111572684
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 109404730
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-pentylguanidine
CID 109401113
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide
CID 109404080

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 109403715) is 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(N(C)C)n1)NCC1(c2cccc(Br)c2)CC1.I.
What is the InChIKey of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is VMPNSJNRSWRBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5.HI/c1-22-19(23-13-17-8-5-9-18(25-17)26(2)3)24-14-20(10-11-20)15-6-4-7-16(21)12-15;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 544.28 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109403715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).