1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine

C22H30BrN5 — CID 111922593

IUPAC1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(CN(C)C)c1)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C22H30BrN5/c1-24-22(25-14-17-7-6-8-18(13-17)15-27(2)3)26-19-11-12-28(16-19)21-10-5-4-9-20(21)23/h4-10,13,19H,11-12,14-16H2,1-3H3,(H2,24,25,26)
InChIKeyYVMLNIITMNINOJ-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.45
Rot. Bonds6

About 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine (PubChem CID 111922593) has the molecular formula C22H30BrN5 and a molecular weight of 444.42 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
PubChem CID111922593
Molecular FormulaC22H30BrN5
Molecular Weight444.42 g/mol
Exact Mass443.17
IUPAC Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(CN(C)C)c1)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C22H30BrN5/c1-24-22(25-14-17-7-6-8-18(13-17)15-27(2)3)26-19-11-12-28(16-19)21-10-5-4-9-20(21)23/h4-10,13,19H,11-12,14-16H2,1-3H3,(H2,24,25,26)
InChIKeyYVMLNIITMNINOJ-UHFFFAOYSA-N
XLogP3.45
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.45
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-(2-bromophenyl)pyrrolidin-3-yl]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111922649
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111922525
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111922441
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909271
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111921850
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111922527
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909270
N-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111922212
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine
CID 119155451
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111922274
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111922145
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119150786

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine (CID 111922593) is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1cccc(CN(C)C)c1)NC1CCN(c2ccccc2Br)C1.
What is the InChIKey of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine?
The InChIKey is YVMLNIITMNINOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN5/c1-24-22(25-14-17-7-6-8-18(13-17)15-27(2)3)26-19-11-12-28(16-19)21-10-5-4-9-20(21)23/h4-10,13,19H,11-12,14-16H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine?
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine has a molecular weight of 444.42 g/mol, XLogP of 3.45, 6 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]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111922593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).