1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide

C18H31BrIN5 — CID 111922492

IUPAC1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)C)NC1CCN(c2ccccc2Br)C1.I
InChIInChI=1S/C18H30BrN5.HI/c1-4-20-18(21-11-7-12-23(2)3)22-15-10-13-24(14-15)17-9-6-5-8-16(17)19;/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyQRAQXRHAJMFAIB-UHFFFAOYSA-N
MW524.29 g/mol
LogP3.15
Rot. Bonds7

About 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111922492) has the molecular formula C18H31BrIN5 and a molecular weight of 524.29 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
PubChem CID111922492
Molecular FormulaC18H31BrIN5
Molecular Weight524.29 g/mol
Exact Mass523.08
IUPAC Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)C)NC1CCN(c2ccccc2Br)C1.I
InChIInChI=1S/C18H30BrN5.HI/c1-4-20-18(21-11-7-12-23(2)3)22-15-10-13-24(14-15)17-9-6-5-8-16(17)19;/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyQRAQXRHAJMFAIB-UHFFFAOYSA-N
XLogP3.15
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.29
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine
CID 111922261
3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide
CID 111922421
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111994831
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111922258
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109395298
N-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111922620
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111922478
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111922691
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909819
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111922649
2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110041328
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111921976

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide (CID 111922492) is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCN(C)C)NC1CCN(c2ccccc2Br)C1.I.
What is the InChIKey of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide?
The InChIKey is QRAQXRHAJMFAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrN5.HI/c1-4-20-18(21-11-7-12-23(2)3)22-15-10-13-24(14-15)17-9-6-5-8-16(17)19;/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide?
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 524.29 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111922492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).