2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine

C20H32BrN5O — CID 111188307

IUPAC2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
SMILESCCN/C(=N\CC1CCN(c2cccc(Br)c2)C1)NCCN1CCOCC1
InChIInChI=1S/C20H32BrN5O/c1-2-22-20(23-7-9-25-10-12-27-13-11-25)24-15-17-6-8-26(16-17)19-5-3-4-18(21)14-19/h3-5,14,17H,2,6-13,15-16H2,1H3,(H2,22,23,24)
InChIKeyQZJWUVRVEBMCBN-UHFFFAOYSA-N
MW438.41 g/mol
LogP2.16
Rot. Bonds7

About 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine

2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine (PubChem CID 111188307) has the molecular formula C20H32BrN5O and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
PubChem CID111188307
Molecular FormulaC20H32BrN5O
Molecular Weight438.41 g/mol
Exact Mass437.18
IUPAC Name2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
SMILESCCN/C(=N\CC1CCN(c2cccc(Br)c2)C1)NCCN1CCOCC1
InChIInChI=1S/C20H32BrN5O/c1-2-22-20(23-7-9-25-10-12-27-13-11-25)24-15-17-6-8-26(16-17)19-5-3-4-18(21)14-19/h3-5,14,17H,2,6-13,15-16H2,1H3,(H2,22,23,24)
InChIKeyQZJWUVRVEBMCBN-UHFFFAOYSA-N
XLogP2.16
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[2-[[N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927072
N-[2-[[N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927071
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698745
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190491
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine
CID 110926517
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926516
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine
CID 111082081
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111188083
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111181128
(3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550132
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111259381
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111092744

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine (CID 111188307) is 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine is CCN/C(=N\CC1CCN(c2cccc(Br)c2)C1)NCCN1CCOCC1.
What is the InChIKey of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is QZJWUVRVEBMCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrN5O/c1-2-22-20(23-7-9-25-10-12-27-13-11-25)24-15-17-6-8-26(16-17)19-5-3-4-18(21)14-19/h3-5,14,17H,2,6-13,15-16H2,1H3,(H2,22,23,24).
What are the key properties of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine?
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 438.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 111188307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).