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

C20H32BrN5O — CID 111918179

IUPAC1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H32BrN5O/c1-3-22-20(23-14-16(2)25-10-12-27-13-11-25)24-18-8-9-26(15-18)19-6-4-17(21)5-7-19/h4-7,16,18H,3,8-15H2,1-2H3,(H2,22,23,24)
InChIKeyVDHNXYRNOGUEAV-UHFFFAOYSA-N
MW438.41 g/mol
LogP2.30
Rot. Bonds6

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

1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 111918179) has the molecular formula C20H32BrN5O and a molecular weight of 438.41 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
PubChem CID111918179
Molecular FormulaC20H32BrN5O
Molecular Weight438.41 g/mol
Exact Mass437.18
IUPAC Name1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H32BrN5O/c1-3-22-20(23-14-16(2)25-10-12-27-13-11-25)24-18-8-9-26(15-18)19-6-4-17(21)5-7-19/h4-7,16,18H,3,8-15H2,1-2H3,(H2,22,23,24)
InChIKeyVDHNXYRNOGUEAV-UHFFFAOYSA-N
XLogP2.30
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 52.30
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

1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909800
1-cyclopropyl-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110987978
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111922149
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150551
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318755
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111021701
3-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide
CID 111917879
1,3-diethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110915060
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111924188
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110989532
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111917830
methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
CID 111917815

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine (CID 111918179) is 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)N1CCOCC1)NC1CCN(c2ccc(Br)cc2)C1.
What is the InChIKey of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is VDHNXYRNOGUEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrN5O/c1-3-22-20(23-14-16(2)25-10-12-27-13-11-25)24-18-8-9-26(15-18)19-6-4-17(21)5-7-19/h4-7,16,18H,3,8-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 438.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111918179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).