1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

C18H23BrN4S — CID 111258129

IUPAC1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1cccs1)NCC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H23BrN4S/c1-20-18(22-12-17-3-2-10-24-17)21-11-14-8-9-23(13-14)16-6-4-15(19)5-7-16/h2-7,10,14H,8-9,11-13H2,1H3,(H2,20,21,22)
InChIKeyJBGRLVUCBWDQDS-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.70
Rot. Bonds5

About 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine

1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111258129) has the molecular formula C18H23BrN4S and a molecular weight of 407.38 g/mol. Its IUPAC name is 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111258129
Molecular FormulaC18H23BrN4S
Molecular Weight407.38 g/mol
Exact Mass406.08
IUPAC Name1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(\NCc1cccs1)NCC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H23BrN4S/c1-20-18(22-12-17-3-2-10-24-17)21-11-14-8-9-23(13-14)16-6-4-15(19)5-7-16/h2-7,10,14H,8-9,11-13H2,1H3,(H2,20,21,22)
InChIKeyJBGRLVUCBWDQDS-UHFFFAOYSA-N
XLogP3.70
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.70
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'}

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Related Compounds

1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine
CID 119151151
2-methyl-1-[(1-phenylpyrrolidin-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351087
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258792
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150958
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine
CID 110992841
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605817
1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110954016
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111076763
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110992840
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192134
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111259381
2-methyl-1-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111244485

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine (CID 111258129) is 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is C/N=C(\NCc1cccs1)NCC1CCN(c2ccc(Br)cc2)C1.
What is the InChIKey of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is JBGRLVUCBWDQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4S/c1-20-18(22-12-17-3-2-10-24-17)21-11-14-8-9-23(13-14)16-6-4-15(19)5-7-16/h2-7,10,14H,8-9,11-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine?
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 407.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111258129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).