1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

C21H27BrIN3O3 — CID 111827832

IUPAC1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1(c2cccc(Br)c2)CC1)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C21H26BrN3O3.HI/c1-23-20(24-13-21(8-9-21)14-6-5-7-15(22)10-14)25-16-11-17(26-2)19(28-4)18(12-16)27-3;/h5-7,10-12H,8-9,13H2,1-4H3,(H2,23,24,25);1H
InChIKeyTTZAUPBZDPYHBF-UHFFFAOYSA-N
MW576.27 g/mol
LogP4.81
Rot. Bonds7

About 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111827832) has the molecular formula C21H27BrIN3O3 and a molecular weight of 576.27 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
PubChem CID111827832
Molecular FormulaC21H27BrIN3O3
Molecular Weight576.27 g/mol
Exact Mass575.03
IUPAC Name1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1(c2cccc(Br)c2)CC1)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C21H26BrN3O3.HI/c1-23-20(24-13-21(8-9-21)14-6-5-7-15(22)10-14)25-16-11-17(26-2)19(28-4)18(12-16)27-3;/h5-7,10-12H,8-9,13H2,1-4H3,(H2,23,24,25);1H
InChIKeyTTZAUPBZDPYHBF-UHFFFAOYSA-N
XLogP4.81
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.27
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111572597
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111639903
methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111572684
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942914
N,N-dimethyl-1-[[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111827834
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111572463
N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111572573
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111572540
1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111792516
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111830397
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111639934
2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111572529

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (CID 111827832) is 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is C/N=C(\NCC1(c2cccc(Br)c2)CC1)Nc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is TTZAUPBZDPYHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O3.HI/c1-23-20(24-13-21(8-9-21)14-6-5-7-15(22)10-14)25-16-11-17(26-2)19(28-4)18(12-16)27-3;/h5-7,10-12H,8-9,13H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 576.27 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111827832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).