1-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine

C16H21BrN4O2 — CID 119150474

IUPAC1-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine
SMILESC=C(Br)CN/C(=N\C)NC1CC(=O)N(c2cccc(OC)c2)C1
InChIInChI=1S/C16H21BrN4O2/c1-11(17)9-19-16(18-2)20-12-7-15(22)21(10-12)13-5-4-6-14(8-13)23-3/h4-6,8,12H,1,7,9-10H2,2-3H3,(H2,18,19,20)
InChIKeyPKWPMNZZRHSLDR-UHFFFAOYSA-N
MW381.27 g/mol
LogP1.87
Rot. Bonds5

About 1-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine

1-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine (PubChem CID 119150474) has the molecular formula C16H21BrN4O2 and a molecular weight of 381.27 g/mol. Its IUPAC name is 1-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine
PubChem CID119150474
Molecular FormulaC16H21BrN4O2
Molecular Weight381.27 g/mol
Exact Mass380.08
IUPAC Name1-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine
SMILESC=C(Br)CN/C(=N\C)NC1CC(=O)N(c2cccc(OC)c2)C1
InChIInChI=1S/C16H21BrN4O2/c1-11(17)9-19-16(18-2)20-12-7-15(22)21(10-12)13-5-4-6-14(8-13)23-3/h4-6,8,12H,1,7,9-10H2,2-3H3,(H2,18,19,20)
InChIKeyPKWPMNZZRHSLDR-UHFFFAOYSA-N
XLogP1.87
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 51.87
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'}

Analyze 1-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 119150503
1-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 119150491
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 119150499
[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969807
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43970943
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]butanamide
CID 43970913
3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-di(propan-2-yl)urea
CID 7543850
N-[2-[[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
CID 134813179
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine
CID 119162314
4-methoxy-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7548080
N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]pentanamide
CID 7255137
ethyl 2-[[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]amino]-2-oxoacetate
CID 7548348

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine?
The IUPAC name of 1-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine (CID 119150474) is 1-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine.
What is the SMILES notation for 1-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine?
The canonical SMILES for 1-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine is C=C(Br)CN/C(=N\C)NC1CC(=O)N(c2cccc(OC)c2)C1.
What is the InChIKey of 1-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine?
The InChIKey is PKWPMNZZRHSLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2/c1-11(17)9-19-16(18-2)20-12-7-15(22)21(10-12)13-5-4-6-14(8-13)23-3/h4-6,8,12H,1,7,9-10H2,2-3H3,(H2,18,19,20).
What are the key properties of 1-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine?
1-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine has a molecular weight of 381.27 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoprop-2-enyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine is sourced from PubChem (CID 119150474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).