1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide

C18H30BrIN4O — CID 111293128

IUPAC1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCN(CCOC)C1CC1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C18H29BrN4O.HI/c1-20-18(22(2)14-15-4-6-16(19)7-5-15)21-10-11-23(12-13-24-3)17-8-9-17;/h4-7,17H,8-14H2,1-3H3,(H,20,21);1H
InChIKeyBDDMHJJMRIPYKI-UHFFFAOYSA-N
MW525.27 g/mol
LogP3.19
Rot. Bonds9

About 1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide

1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111293128) has the molecular formula C18H30BrIN4O and a molecular weight of 525.27 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111293128
Molecular FormulaC18H30BrIN4O
Molecular Weight525.27 g/mol
Exact Mass524.06
IUPAC Name1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCN(CCOC)C1CC1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C18H29BrN4O.HI/c1-20-18(22(2)14-15-4-6-16(19)7-5-15)21-10-11-23(12-13-24-3)17-8-9-17;/h4-7,17H,8-14H2,1-3H3,(H,20,21);1H
InChIKeyBDDMHJJMRIPYKI-UHFFFAOYSA-N
XLogP3.19
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.27
LogP ≤ 53.19
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine
CID 111276077
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272737
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288922
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111293261
1-[(4-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-1,2-dimethylguanidine;hydroiodide
CID 111307959
1-[(4-chlorophenyl)methyl]-3-(2-methoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111294068
1-benzyl-2-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110951647
1-[(4-ethylphenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111282956
1-[(4-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-1,2-dimethylguanidine
CID 111307960
1-[2-(4-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111196783
4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111292922

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide (CID 111293128) is 1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCN(CCOC)C1CC1)N(C)Cc1ccc(Br)cc1.I.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is BDDMHJJMRIPYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O.HI/c1-20-18(22(2)14-15-4-6-16(19)7-5-15)21-10-11-23(12-13-24-3)17-8-9-17;/h4-7,17H,8-14H2,1-3H3,(H,20,21);1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide?
1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 525.27 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111293128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).