2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine

C21H25BrN4O — CID 111599584

IUPAC2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESN/C(=N\CC1CCN(c2cccc(Br)c2)C1)NC1CCOc2ccccc21
InChIInChI=1S/C21H25BrN4O/c22-16-4-3-5-17(12-16)26-10-8-15(14-26)13-24-21(23)25-19-9-11-27-20-7-2-1-6-18(19)20/h1-7,12,15,19H,8-11,13-14H2,(H3,23,24,25)
InChIKeyMXBFYBKJYQKBIM-UHFFFAOYSA-N
MW429.36 g/mol
LogP3.70
Rot. Bonds4

About 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine

2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (PubChem CID 111599584) has the molecular formula C21H25BrN4O and a molecular weight of 429.36 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
PubChem CID111599584
Molecular FormulaC21H25BrN4O
Molecular Weight429.36 g/mol
Exact Mass428.12
IUPAC Name2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESN/C(=N\CC1CCN(c2cccc(Br)c2)C1)NC1CCOc2ccccc21
InChIInChI=1S/C21H25BrN4O/c22-16-4-3-5-17(12-16)26-10-8-15(14-26)13-24-21(23)25-19-9-11-27-20-7-2-1-6-18(19)20/h1-7,12,15,19H,8-11,13-14H2,(H3,23,24,25)
InChIKeyMXBFYBKJYQKBIM-UHFFFAOYSA-N
XLogP3.70
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
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

2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111599412
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-phenylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 120662503
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600049
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine
CID 111082081
2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119954374
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111082097
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111082127
1-(3,4-dihydro-2H-chromen-4-yl)-2-(oxolan-2-ylmethyl)guanidine
CID 110913382
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111599669
1-(3,4-dihydro-2H-chromen-4-yl)-2-(oxan-2-ylmethyl)guanidine
CID 119140904
1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111598869
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 119147279

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The IUPAC name of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (CID 111599584) is 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.
What is the SMILES notation for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The canonical SMILES for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is N/C(=N\CC1CCN(c2cccc(Br)c2)C1)NC1CCOc2ccccc21.
What is the InChIKey of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The InChIKey is MXBFYBKJYQKBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O/c22-16-4-3-5-17(12-16)26-10-8-15(14-26)13-24-21(23)25-19-9-11-27-20-7-2-1-6-18(19)20/h1-7,12,15,19H,8-11,13-14H2,(H3,23,24,25).
What are the key properties of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine has a molecular weight of 429.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is sourced from PubChem (CID 111599584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).