1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine

C18H29BrN4O — CID 111605817

IUPAC1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
SMILESC/N=C(/NCC1CCN(c2ccc(Br)cc2)C1)NCC(C)(C)OC
InChIInChI=1S/C18H29BrN4O/c1-18(2,24-4)13-22-17(20-3)21-11-14-9-10-23(12-14)16-7-5-15(19)6-8-16/h5-8,14H,9-13H2,1-4H3,(H2,20,21,22)
InChIKeyYPUTXRMBNJQNIQ-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.87
Rot. Bonds6

About 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine

1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine (PubChem CID 111605817) has the molecular formula C18H29BrN4O and a molecular weight of 397.36 g/mol. Its IUPAC name is 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
PubChem CID111605817
Molecular FormulaC18H29BrN4O
Molecular Weight397.36 g/mol
Exact Mass396.15
IUPAC Name1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
SMILESC/N=C(/NCC1CCN(c2ccc(Br)cc2)C1)NCC(C)(C)OC
InChIInChI=1S/C18H29BrN4O/c1-18(2,24-4)13-22-17(20-3)21-11-14-9-10-23(12-14)16-7-5-15(19)6-8-16/h5-8,14H,9-13H2,1-4H3,(H2,20,21,22)
InChIKeyYPUTXRMBNJQNIQ-UHFFFAOYSA-N
XLogP2.87
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.87
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-cyclopentyl-2-methylguanidine
CID 110992841
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;hydroiodide
CID 110992840
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine
CID 119151151
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]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258129
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402326
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111948549
N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735826
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192134
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111948548
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607636

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The IUPAC name of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine (CID 111605817) is 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine is C/N=C(/NCC1CCN(c2ccc(Br)cc2)C1)NCC(C)(C)OC.
What is the InChIKey of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The InChIKey is YPUTXRMBNJQNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O/c1-18(2,24-4)13-22-17(20-3)21-11-14-9-10-23(12-14)16-7-5-15(19)6-8-16/h5-8,14H,9-13H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine has a molecular weight of 397.36 g/mol, XLogP of 2.87, 6 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]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine is sourced from PubChem (CID 111605817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).