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

C21H25BrN4O — CID 111599412

IUPAC2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESN/C(=N\CC1CCN(c2ccc(Br)cc2)C1)NC1CCOc2ccccc21
InChIInChI=1S/C21H25BrN4O/c22-16-5-7-17(8-6-16)26-11-9-15(14-26)13-24-21(23)25-19-10-12-27-20-4-2-1-3-18(19)20/h1-8,15,19H,9-14H2,(H3,23,24,25)
InChIKeyYHTJPMBMGIHIKX-UHFFFAOYSA-N
MW429.36 g/mol
LogP3.70
Rot. Bonds4

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

2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (PubChem CID 111599412) has the molecular formula C21H25BrN4O and a molecular weight of 429.36 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
PubChem CID111599412
Molecular FormulaC21H25BrN4O
Molecular Weight429.36 g/mol
Exact Mass428.12
IUPAC Name2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESN/C(=N\CC1CCN(c2ccc(Br)cc2)C1)NC1CCOc2ccccc21
InChIInChI=1S/C21H25BrN4O/c22-16-5-7-17(8-6-16)26-11-9-15(14-26)13-24-21(23)25-19-10-12-27-20-4-2-1-3-18(19)20/h1-8,15,19H,9-14H2,(H3,23,24,25)
InChIKeyYHTJPMBMGIHIKX-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-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111599584
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-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119954374
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
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111076705
1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111598869
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111076729
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
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyloxan-4-yl)methyl]guanidine
CID 119152242

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The IUPAC name of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (CID 111599412) is 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.
What is the SMILES notation for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The canonical SMILES for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is N/C(=N\CC1CCN(c2ccc(Br)cc2)C1)NC1CCOc2ccccc21.
What is the InChIKey of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The InChIKey is YHTJPMBMGIHIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O/c22-16-5-7-17(8-6-16)26-11-9-15(14-26)13-24-21(23)25-19-10-12-27-20-4-2-1-3-18(19)20/h1-8,15,19H,9-14H2,(H3,23,24,25).
What are the key properties of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
2-[[1-(4-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-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is sourced from PubChem (CID 111599412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).