1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine

C18H27BrN4O — CID 111276199

IUPAC1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCC(=O)N1CCCC1)N(C)Cc1ccccc1Br
InChIInChI=1S/C18H27BrN4O/c1-3-20-18(21-11-10-17(24)23-12-6-7-13-23)22(2)14-15-8-4-5-9-16(15)19/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H,20,21)
InChIKeyCXPQLMAFJDVSJD-UHFFFAOYSA-N
MW395.35 g/mol
LogP2.86
Rot. Bonds6

About 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine

1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111276199) has the molecular formula C18H27BrN4O and a molecular weight of 395.35 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID111276199
Molecular FormulaC18H27BrN4O
Molecular Weight395.35 g/mol
Exact Mass394.14
IUPAC Name1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CCC(=O)N1CCCC1)N(C)Cc1ccccc1Br
InChIInChI=1S/C18H27BrN4O/c1-3-20-18(21-11-10-17(24)23-12-6-7-13-23)22(2)14-15-8-4-5-9-16(15)19/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H,20,21)
InChIKeyCXPQLMAFJDVSJD-UHFFFAOYSA-N
XLogP2.86
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111276053
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111305787
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 111275835
N-[2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111275976
2-[[[(2-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111276358
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine
CID 111276341
1-[(2-bromophenyl)methyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 111275822
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 109423198
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-ynylguanidine;hydroiodide
CID 111276340
1-[(2-bromophenyl)methyl]-3-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-methylguanidine
CID 111276057
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111275959
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294910

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (CID 111276199) is 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is CCN/C(=N\CCC(=O)N1CCCC1)N(C)Cc1ccccc1Br.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is CXPQLMAFJDVSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O/c1-3-20-18(21-11-10-17(24)23-12-6-7-13-23)22(2)14-15-8-4-5-9-16(15)19/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H,20,21).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 395.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111276199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).